GENERAL INFO

Title: /122 122_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476660
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BO3P
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: -943.759636092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7091 -0.0339 3.7969 4.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4253 -81.6121 -98.4146 0.7640 -1.0577 -0.9134

JOB |

Energies

Energy Value Units
SCF Done: -943.759636092 Eh
Zero-point correction 0.245552 Eh
Thermal correction to Energy 0.261961 Eh
Thermal correction to Enthalpy 0.262905 Eh
Thermal correction to Gibbs Free Energy 0.200454 Eh
Sum of electronic and zero-point Energies -943.514084 Eh
Sum of electronic and thermal Energies -943.497675 Eh
Sum of electronic and thermal Enthalpies -943.496731 Eh
Sum of electronic and thermal Free Energies -943.559183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7091 -0.0339 3.7969 4.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4253 -81.6121 -98.4146 0.7640 -1.0577 -0.9134

JOB |

Energies

Energy Value Units
SCF Done: -944.574591775 Eh

Energy Value Units
HF -944.5745918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7250 -0.0206 3.6523 4.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7770 -82.2768 -98.7062 0.7951 -1.1024 -0.6060

Report data Creative Commons License
This HTML file Creative Commons License