GENERAL INFO

Title: 53__tbu_dimethylaniline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478038
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C16H30BN
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -707.166349112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9918 -3.5577 1.3183 3.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4492 -122.4788 -118.8118 -17.4568 8.9637 -0.6289

JOB |

Energies

Energy Value Units
SCF Done: -707.166349112 Eh
Zero-point correction 0.433312 Eh
Thermal correction to Energy 0.453614 Eh
Thermal correction to Enthalpy 0.454559 Eh
Thermal correction to Gibbs Free Energy 0.387548 Eh
Sum of electronic and zero-point Energies -706.733037 Eh
Sum of electronic and thermal Energies -706.712735 Eh
Sum of electronic and thermal Enthalpies -706.711791 Eh
Sum of electronic and thermal Free Energies -706.778801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9918 -3.5577 1.3183 3.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4492 -122.4788 -118.8118 -17.4568 8.9637 -0.6288

JOB |

Energies

Energy Value Units
SCF Done: -707.164186513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2921 -1.6736 0.5993 1.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1584 -116.1570 -117.3249 -8.9220 4.9699 -1.9300

JOB |

Energies

Energy Value Units
SCF Done: -707.164186513 Eh
Zero-point correction 0.432412 Eh
Thermal correction to Energy 0.453278 Eh
Thermal correction to Enthalpy 0.454223 Eh
Thermal correction to Gibbs Free Energy 0.385143 Eh
Sum of electronic and zero-point Energies -706.731774 Eh
Sum of electronic and thermal Energies -706.710908 Eh
Sum of electronic and thermal Enthalpies -706.709964 Eh
Sum of electronic and thermal Free Energies -706.779043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2921 -1.6736 0.5993 1.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1584 -116.1570 -117.3249 -8.9220 4.9699 -1.9300

JOB |

Energies

Energy Value Units
SCF Done: -707.309212225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4988 -1.4904 0.5718 1.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6266 -118.0409 -119.7940 -7.8164 4.9247 -2.2898

JOB |

Energies

Energy Value Units
SCF Done: -707.309212225 Eh
Zero-point correction 0.429241 Eh
Thermal correction to Energy 0.450224 Eh
Thermal correction to Enthalpy 0.451168 Eh
Thermal correction to Gibbs Free Energy 0.382279 Eh
Sum of electronic and zero-point Energies -706.879971 Eh
Sum of electronic and thermal Energies -706.858988 Eh
Sum of electronic and thermal Enthalpies -706.858044 Eh
Sum of electronic and thermal Free Energies -706.926933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4988 -1.4904 0.5718 1.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6266 -118.0408 -119.7940 -7.8164 4.9247 -2.2898

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