GENERAL INFO

Title: /71 71_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475530
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H7BN2
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: -252.612155125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0818 -0.0004 -0.0487 7.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1420 -27.3306 -41.1230 0.0007 0.0573 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -252.612155125 Eh
Zero-point correction 0.104737 Eh
Thermal correction to Energy 0.110593 Eh
Thermal correction to Enthalpy 0.111537 Eh
Thermal correction to Gibbs Free Energy 0.075317 Eh
Sum of electronic and zero-point Energies -252.507418 Eh
Sum of electronic and thermal Energies -252.501562 Eh
Sum of electronic and thermal Enthalpies -252.500618 Eh
Sum of electronic and thermal Free Energies -252.536839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0818 -0.0004 -0.0487 7.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1420 -27.3306 -41.1230 0.0007 0.0573 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -252.888133664 Eh

Energy Value Units
HF -252.8881337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9925 -0.0003 -0.0559 6.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1281 -27.5675 -41.6758 0.0005 0.0942 0.0000

Report data Creative Commons License
This HTML file Creative Commons License