GENERAL INFO

Title: /NHEt2/NHEt2_C1_4 NHEt2_C1_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322379
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H11N
Calculation type: Geometry optimization Minimum
Method(s): RHF RMP2-FC
Temperature 298.150 298.150 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -209.775233434 Eh

Energy Value Units
H3CC 1.08528574 Eh
H4CC 1.08622761 Eh
H3ACC 110.3184872 Eh
H3BCC 110.6121967 Eh
H3CCC 110.3161898 Eh
H4ACC 109.73639615 Eh
H4BCC 111.53851205 Eh
H4CCC 110.67326729 Eh
H3ACCN 182.15882777 Eh
H3BCCN 62.29491687 Eh
H3CCCN -57.63636957 Eh
H4ACCN -185.33746334 Eh
H4BCCN -65.54110918 Eh
H4CCCN 55.28030937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4513 1.1547 0.3204 1.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4041 -34.1583 -30.6728 -1.0475 0.0624 -0.2165

JOB |

Energies

Energy Value Units
SCF Done: -209.775233434 Eh
Zero-point correction 0.178045 Eh
Thermal correction to Energy 0.184526 Eh
Thermal correction to Enthalpy 0.185470 Eh
Thermal correction to Gibbs Free Energy 0.148032 Eh
Sum of electronic and zero-point Energies -209.597189 Eh
Sum of electronic and thermal Energies -209.590707 Eh
Sum of electronic and thermal Enthalpies -209.589763 Eh
Sum of electronic and thermal Free Energies -209.627201 Eh

Energy Value Units
H3CC 1.08528574 Eh
H4CC 1.08622761 Eh
H3ACC 110.3184872 Eh
H3BCC 110.6121967 Eh
H3CCC 110.3161898 Eh
H4ACC 109.73639615 Eh
H4BCC 111.53851205 Eh
H4CCC 110.67326729 Eh
H3ACCN 182.15882777 Eh
H3BCCN 62.29491687 Eh
H3CCCN -57.63636957 Eh
H4ACCN -185.33746334 Eh
H4BCCN -65.54110918 Eh
H4CCCN 55.28030937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4513 1.1547 0.3204 1.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4041 -34.1583 -30.6728 -1.0475 0.0624 -0.2165

JOB |

Energies

Energy Value Units
SCF Done: -211.137327857 Eh

Energy Value Units
H3CC 1.08204124 Eh
H4CC 1.08531692 Eh
H3ACC 110.97025722 Eh
H3BCC 110.53814705 Eh
H3CCC 109.3609136 Eh
H4ACC 110.50237263 Eh
H4BCC 111.1841787 Eh
H4CCC 110.33093766 Eh
H3ACCN 183.15327104 Eh
H3BCCN 63.15190159 Eh
H3CCCN -56.16076822 Eh
H4ACCN -181.61847786 Eh
H4BCCN -61.460452 Eh
H4CCCN 58.72780055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3821 0.8142 0.3715 0.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7725 -36.2660 -32.5264 -1.4470 -0.1544 -0.8125

JOB |

Energies

Energy Value Units
SCF Done: -211.137327857 Eh
Zero-point correction 0.159857 Eh
Thermal correction to Energy 0.166544 Eh
Thermal correction to Enthalpy 0.167489 Eh
Thermal correction to Gibbs Free Energy 0.129788 Eh
Sum of electronic and zero-point Energies -210.977471 Eh
Sum of electronic and thermal Energies -210.970783 Eh
Sum of electronic and thermal Enthalpies -210.969839 Eh
Sum of electronic and thermal Free Energies -211.007540 Eh

Energy Value Units
H3CC 1.08204124 Eh
H4CC 1.08531692 Eh
H3ACC 110.97025722 Eh
H3BCC 110.53814705 Eh
H3CCC 109.3609136 Eh
H4ACC 110.50237263 Eh
H4BCC 111.1841787 Eh
H4CCC 110.33093766 Eh
H3ACCN 183.15327104 Eh
H3BCCN 63.15190159 Eh
H3CCCN -56.16076822 Eh
H4ACCN -181.61847786 Eh
H4BCCN -61.460452 Eh
H4CCCN 58.72780055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3821 0.8142 0.3715 0.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7725 -36.2660 -32.5264 -1.4470 -0.1544 -0.8125

JOB |

Energies

Energy Value Units
SCF Done: -212.311733509 Eh

Energy Value Units
H3CC 1.08396549 Eh
H4CC 1.08725972 Eh
H3ACC 110.89879796 Eh
H3BCC 111.01776729 Eh
H3CCC 110.46105944 Eh
H4ACC 110.47253376 Eh
H4BCC 112.04227301 Eh
H4CCC 110.91312769 Eh
H3ACCN 181.5519475 Eh
H3BCCN 61.95670598 Eh
H3CCCN -57.79042883 Eh
H4ACCN -183.24017221 Eh
H4BCCN -63.23288209 Eh
H4CCCN 57.3910768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4042 0.8505 0.3943 1.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8805 -36.3518 -32.3837 -1.3567 -0.0305 -0.6374

JOB |

Energies

Energy Value Units
SCF Done: -212.311733509 Eh
Zero-point correction 0.160375 Eh
Thermal correction to Energy 0.166950 Eh
Thermal correction to Enthalpy 0.167894 Eh
Thermal correction to Gibbs Free Energy 0.130441 Eh
Sum of electronic and zero-point Energies -212.151359 Eh
Sum of electronic and thermal Energies -212.144784 Eh
Sum of electronic and thermal Enthalpies -212.143840 Eh
Sum of electronic and thermal Free Energies -212.181292 Eh

Energy Value Units
H3CC 1.08396549 Eh
H4CC 1.08725972 Eh
H3ACC 110.89879796 Eh
H3BCC 111.01776729 Eh
H3CCC 110.46105944 Eh
H4ACC 110.47253376 Eh
H4BCC 112.04227301 Eh
H4CCC 110.91312769 Eh
H3ACCN 181.5519475 Eh
H3BCCN 61.95670598 Eh
H3CCCN -57.79042883 Eh
H4ACCN -183.24017221 Eh
H4BCCN -63.23288209 Eh
H4CCCN 57.3910768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4042 0.8505 0.3943 1.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8805 -36.3518 -32.3837 -1.3567 -0.0305 -0.6374

JOB |

Energies

Energy Value Units
SCF Done: -212.315912759 Eh

Energy Value Units
H3CC 1.08432387 Eh
H4CC 1.08750779 Eh
H3ACC 110.78148424 Eh
H3BCC 111.07203678 Eh
H3CCC 110.60885254 Eh
H4ACC 110.35594866 Eh
H4BCC 112.10588409 Eh
H4CCC 110.98883862 Eh
H3ACCN 181.08394099 Eh
H3BCCN 61.57437266 Eh
H3CCCN -58.31186891 Eh
H4ACCN -183.20684985 Eh
H4BCCN -63.27073123 Eh
H4CCCN 57.4673884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4338 0.9079 0.3849 1.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2311 -37.0071 -32.6774 -1.4714 -0.0181 -0.6836

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Energies

Energy Value Units
Zero-point correction 0.160025 Eh
Thermal correction to Energy 0.166615 Eh
Thermal correction to Enthalpy 0.167560 Eh
Thermal correction to Gibbs Free Energy 0.130068 Eh
Sum of electronic and zero-point Energies -212.155888 Eh
Sum of electronic and thermal Energies -212.149297 Eh
Sum of electronic and thermal Enthalpies -212.148353 Eh
Sum of electronic and thermal Free Energies -212.185845 Eh

Energy Value Units
H3CC 1.08432387 Eh
H4CC 1.08750779 Eh
H3ACC 110.78148424 Eh
H3BCC 111.07203678 Eh
H3CCC 110.60885254 Eh
H4ACC 110.35594866 Eh
H4BCC 112.10588409 Eh
H4CCC 110.98883862 Eh
H3ACCN 181.08394099 Eh
H3BCCN 61.57437266 Eh
H3CCCN -58.31186891 Eh
H4ACCN -183.20684985 Eh
H4BCCN -63.27073123 Eh
H4CCCN 57.4673884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4338 0.9079 0.3849 1.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2311 -37.0071 -32.6774 -1.4714 -0.0181 -0.6836

JOB |

Energies

Energy Value Units
SCF Done: -212.310465591 Eh

alpha-alpha T2 = 0.2695251395e-01 E2 = -0.8197987041e-01
alpha-beta T2 = 0.1706882307e+00 E2 = -0.5266207571e+00
beta-beta T2 = 0.2695251395e-01 E2 = -0.8197987041e-01
ANorm 0.1106613419e+01
E2 -0.6905804979e+00
EUMP2 -0.21300104608895e+03
Energy Value Units
H3CC 1.09196084 Eh
H4CC 1.09520657 Eh
H3ACC 111.01473899 Eh
H3BCC 110.74804233 Eh
H3CCC 110.05176625 Eh
H4ACC 110.70001623 Eh
H4BCC 111.76317943 Eh
H4CCC 110.51926115 Eh
H3ACCN 182.42600052 Eh
H3BCCN 62.77353843 Eh
H3CCCN -56.75462098 Eh
H4ACCN -182.87814337 Eh
H4BCCN -62.7099792 Eh
H4CCCN 57.6892508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4640 0.9528 0.4030 1.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9637 -36.6053 -32.4877 -1.3773 -0.0049 -0.6196

JOB |

Energies

Energy Value Units
SCF Done: -212.310465591 Eh
Zero-point correction 0.153811 Eh
Thermal correction to Energy 0.160517 Eh
Thermal correction to Enthalpy 0.161461 Eh
Thermal correction to Gibbs Free Energy 0.123818 Eh
Sum of electronic and zero-point Energies -212.847236 Eh
Sum of electronic and thermal Energies -212.840529 Eh
Sum of electronic and thermal Enthalpies -212.839585 Eh
Sum of electronic and thermal Free Energies -212.877228 Eh

alpha-alpha T2 = 0.2695251388e-01 E2 = -0.8197987037e-01
alpha-beta T2 = 0.1706882305e+00 E2 = -0.5266207572e+00
beta-beta T2 = 0.2695251388e-01 E2 = -0.8197987037e-01
ANorm 0.1564987705e+01
E2 -0.6905804979e+00
EUMP2 -0.21300104608896e+03
Energy Value Units
H3CC 1.09196084 Eh
H4CC 1.09520657 Eh
H3ACC 111.01473899 Eh
H3BCC 110.74804233 Eh
H3CCC 110.05176625 Eh
H4ACC 110.70001623 Eh
H4BCC 111.76317943 Eh
H4CCC 110.51926115 Eh
H3ACCN 182.42600052 Eh
H3BCCN 62.77353843 Eh
H3CCCN -56.75462098 Eh
H4ACCN -182.87814337 Eh
H4BCCN -62.7099792 Eh
H4CCCN 57.6892508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4640 0.9528 0.4030 1.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9637 -36.6053 -32.4877 -1.3773 -0.0049 -0.6196

JOB |

Energies

Energy Value Units
SCF Done: -212.314590345 Eh

alpha-alpha T2 = 0.2789987978e-01 E2 = -0.8331370690e-01
alpha-beta T2 = 0.1741509320e+00 E2 = -0.5321558923e+00
beta-beta T2 = 0.2789987978e-01 E2 = -0.8331370690e-01
ANorm 0.1109031420e+01
E2 -0.6987833061e+00
EUMP2 -0.21301337365096e+03
Energy Value Units
H3CC 1.09307784 Eh
H4CC 1.09611201 Eh
H3ACC 110.87407323 Eh
H3BCC 110.7168708 Eh
H3CCC 110.18057949 Eh
H4ACC 110.38305352 Eh
H4BCC 111.8606379 Eh
H4CCC 110.63561173 Eh
H3ACCN 181.77238762 Eh
H3BCCN 62.21774485 Eh
H3CCCN -57.46444368 Eh
H4ACCN -183.57346795 Eh
H4BCCN -63.58693515 Eh
H4CCCN 57.03610306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4867 0.9662 0.4349 1.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3654 -37.1873 -32.7833 -1.5072 -0.0399 -0.8121

JOB |

Energies

Energy Value Units
SCF Done: -212.314590345 Eh

alpha-alpha T2 = 0.2789987976e-01 E2 = -0.8331370684e-01
alpha-beta T2 = 0.1741509318e+00 E2 = -0.5321558920e+00
beta-beta T2 = 0.2789987976e-01 E2 = -0.8331370684e-01
ANorm 0.1568407276e+01
E2 -0.6987833057e+00
EUMP2 -0.21301337365048e+03

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