GENERAL INFO

Title: /130 130_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476828
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H12BP
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: -487.509790727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3826 0.0052 0.0018 5.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5027 -40.6677 -40.6684 0.0132 0.0054 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -487.509790727 Eh
Zero-point correction 0.144084 Eh
Thermal correction to Energy 0.152981 Eh
Thermal correction to Enthalpy 0.153926 Eh
Thermal correction to Gibbs Free Energy 0.112276 Eh
Sum of electronic and zero-point Energies -487.365707 Eh
Sum of electronic and thermal Energies -487.356809 Eh
Sum of electronic and thermal Enthalpies -487.355865 Eh
Sum of electronic and thermal Free Energies -487.397515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3826 0.0052 0.0018 5.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5027 -40.6677 -40.6684 0.0132 0.0054 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -487.795851693 Eh

Energy Value Units
HF -487.7958517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3059 0.0052 0.0019 5.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3571 -40.8776 -40.8784 0.0130 0.0053 -0.0003

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