GENERAL INFO

Title: /96 96_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476091
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H18BNO
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 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: -470.034211798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1063 4.5611 -0.3331 6.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7981 -76.1697 -67.8793 10.1084 0.2832 0.0971

JOB |

Energies

Energy Value Units
SCF Done: -470.034211798 Eh
Zero-point correction 0.263623 Eh
Thermal correction to Energy 0.274121 Eh
Thermal correction to Enthalpy 0.275065 Eh
Thermal correction to Gibbs Free Energy 0.228504 Eh
Sum of electronic and zero-point Energies -469.770589 Eh
Sum of electronic and thermal Energies -469.760091 Eh
Sum of electronic and thermal Enthalpies -469.759146 Eh
Sum of electronic and thermal Free Energies -469.805708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1063 4.5611 -0.3331 6.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7981 -76.1697 -67.8793 10.1084 0.2832 0.0971

JOB |

Energies

Energy Value Units
SCF Done: -470.543377480 Eh

Energy Value Units
HF -470.5433775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9242 4.4682 -0.3187 6.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1723 -76.2158 -68.1648 9.8747 0.2609 0.1178

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