GENERAL INFO

Title: 53__tbu_dimethylaniline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477592
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C16H28BN
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -705.994724457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0963 1.2681 0.3774 1.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2978 -98.4112 -117.6558 0.8035 2.5129 -0.0665

JOB |

Energies

Energy Value Units
SCF Done: -705.994724457 Eh
Zero-point correction 0.417151 Eh
Thermal correction to Energy 0.437547 Eh
Thermal correction to Enthalpy 0.438491 Eh
Thermal correction to Gibbs Free Energy 0.371048 Eh
Sum of electronic and zero-point Energies -705.577574 Eh
Sum of electronic and thermal Energies -705.557177 Eh
Sum of electronic and thermal Enthalpies -705.556233 Eh
Sum of electronic and thermal Free Energies -705.623676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0963 1.2681 0.3774 1.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2978 -98.4112 -117.6558 0.8035 2.5129 -0.0664

JOB |

Energies

Energy Value Units
SCF Done: -706.139730625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1553 1.3569 0.3475 1.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8496 -99.9146 -120.2567 1.4493 2.6274 -0.2767

JOB |

Energies

Energy Value Units
SCF Done: -706.139730625 Eh
Zero-point correction 0.414109 Eh
Thermal correction to Energy 0.434633 Eh
Thermal correction to Enthalpy 0.435577 Eh
Thermal correction to Gibbs Free Energy 0.367671 Eh
Sum of electronic and zero-point Energies -705.725622 Eh
Sum of electronic and thermal Energies -705.705098 Eh
Sum of electronic and thermal Enthalpies -705.704154 Eh
Sum of electronic and thermal Free Energies -705.772059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1553 1.3569 0.3475 1.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8496 -99.9146 -120.2567 1.4493 2.6274 -0.2767

JOB |

Energies

Energy Value Units
SCF Done: -706.139730625 Eh

Energy Value Units
HF -706.1397306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1553 1.3569 0.3475 1.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8496 -99.9146 -120.2567 1.4493 2.6274 -0.2767

Report data Creative Commons License
This HTML file Creative Commons License