GENERAL INFO

Title: Monoterpenes-20-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193082
Program: Gaussian 16 ES64L-G16RevA.03
Author: Pahima, Efrat
Formula: C10H16
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP RCCSD RMP4SDTQ RMP2-Full RHF G4
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -390.697663823 Eh
Zero-point correction 0.234898 Eh
Thermal correction to Energy 0.245151 Eh
Thermal correction to Enthalpy 0.246095 Eh
Thermal correction to Gibbs Free Energy 0.200551 Eh
Sum of electronic and zero-point Energies -390.462766 Eh
Sum of electronic and thermal Energies -390.452513 Eh
Sum of electronic and thermal Enthalpies -390.451569 Eh
Sum of electronic and thermal Free Energies -390.497113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1877 -0.2529 0.0007 0.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7391 -61.5371 -63.3112 -0.0489 0.6538 0.9565

JOB |

Energies

Energy Value Units
SCF Done: -390.697663823 Eh
Zero-point correction 0.234898 Eh
Thermal correction to Energy 0.245151 Eh
Thermal correction to Enthalpy 0.246095 Eh
Thermal correction to Gibbs Free Energy 0.200551 Eh
Sum of electronic and zero-point Energies -390.462766 Eh
Sum of electronic and thermal Energies -390.452513 Eh
Sum of electronic and thermal Enthalpies -390.451569 Eh
Sum of electronic and thermal Free Energies -390.497113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1877 -0.2529 0.0007 0.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7392 -61.5372 -63.3113 -0.0489 0.6538 0.9565

JOB |

Energies

Energy Value Units
SCF Done: -387.957886299 Eh

alpha-alpha T2 = 0.5742253688e-01 E2 = -0.1635267922e+00
alpha-beta T2 = 0.3348039544e+00 E2 = -0.9791906336e+00
beta-beta T2 = 0.5742253688e-01 E2 = -0.1635267922e+00
ANorm 0.1204013716e+01
E2 -0.1306244218e+01
EUMP2 -0.38926413051686e+03
Energy Value Units
HF -387.9578863 Eh
MP2 -389.2641305 Eh
MP3 -389.3380677 Eh
MP4D -389.3708316 Eh
MP4DQ -389.3441576 Eh
MP4SDTQ -389.4067043 Eh
MP4SDQ -389.3554827 Eh
CCSD -389.356894 Eh
CCSD(T) -389.4080566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1591 -0.2610 0.0017 0.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6348 -62.2965 -64.5729 -0.2358 0.7475 1.1359

JOB |

Energies

Energy Value Units
SCF Done: -387.963303310 Eh

alpha-alpha T2 = 0.5925948349e-01 E2 = -0.1660259316e+00
alpha-beta T2 = 0.3404324934e+00 E2 = -0.9885183605e+00
beta-beta T2 = 0.5925948349e-01 E2 = -0.1660259316e+00
ANorm 0.1207870631e+01
E2 -0.1320570224e+01
EUMP2 -0.38928387353348e+03
Energy Value Units
HF -387.9633033 Eh
MP2 -389.2838735 Eh
MP3 -389.3563488 Eh
MP4D -389.3896751 Eh
MP4DQ -389.3621095 Eh
MP4SDQ -389.374234 Eh
MP4SDTQ -389.4279173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2357 -0.2758 0.0221 0.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5668 -63.1060 -65.4678 -0.1321 0.8557 1.2304

JOB |

Energies

Energy Value Units
SCF Done: -388.002998203 Eh

alpha-alpha T2 = 0.6615224534e-01 E2 = -0.1908646402e+00
alpha-beta T2 = 0.3880099890e+00 E2 = -0.1221808191e+01
beta-beta T2 = 0.6615224534e-01 E2 = -0.1908646402e+00
ANorm 0.1233010332e+01
E2 -0.1603537472e+01
EUMP2 -0.38960653567440e+03
Energy Value Units
HF -388.0029982 Eh
MP2 -389.6065357 Eh
MP3 -389.6888745 Eh
MP4D -389.7258187 Eh
MP4DQ -389.6846617 Eh
MP4SDQ -389.6955167 Eh
MP4SDTQ -389.7678774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1503 -0.2467 -0.0023 0.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3067 -62.0016 -64.1101 -0.1618 0.7601 1.0943

JOB |

Energies

Energy Value Units
SCF Done: -388.078774589 Eh

alpha-alpha T2 = 0.7042860354e-01 E2 = -0.2210125160e+00
alpha-beta T2 = 0.4138209806e+00 E2 = -0.1680297601e+01
beta-beta T2 = 0.7042860354e-01 E2 = -0.2210125160e+00
ANorm 0.1246867350e+01
E2 -0.2122322634e+01
EUMP2 -0.39020109722296e+03
Energy Value Units
HF -388.0787746 Eh
MP2 -390.2010972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2397 -0.2760 0.0059 0.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0688 -62.6601 -64.9537 -0.0619 0.8520 1.2257

JOB |

Energies

Energy Value Units
SCF Done: -388.108697512 Eh

Energy Value Units
HF -388.1086975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2390 -0.2750 0.0062 0.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0540 -62.6607 -64.9300 -0.0629 0.8470 1.2134

JOB |

Energies

Energy Value Units
SCF Done: -388.114672762 Eh

Energy Value Units
HF -388.1146728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2400 -0.2750 0.0070 0.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0481 -62.6525 -64.9133 -0.0562 0.8431 1.2120

Report data Creative Commons License
This HTML file Creative Commons License