GENERAL INFO

Title: 4P
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494936
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean: Lin, Audrey
Formula: C3H9B6O6
Calculation type: Geometry optimization Minimum
Method(s): nosymm m062x
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -720.240192282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3295 -2.2057 0.2987 2.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5738 -69.1843 -68.5771 1.3390 -0.7793 -5.8254

JOB |

Energies

Energy Value Units
SCF Done: -720.240192282 Eh
Zero-point correction 0.168618 Eh
Thermal correction to Energy 0.182683 Eh
Thermal correction to Enthalpy 0.183627 Eh
Thermal correction to Gibbs Free Energy 0.128391 Eh
Sum of electronic and zero-point Energies -720.071575 Eh
Sum of electronic and thermal Energies -720.057509 Eh
Sum of electronic and thermal Enthalpies -720.056565 Eh
Sum of electronic and thermal Free Energies -720.111801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3295 -2.2057 0.2987 2.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5738 -69.1843 -68.5771 1.3390 -0.7793 -5.8254

Report data Creative Commons License
This HTML file Creative Commons License