GENERAL INFO

Title: /118 118_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476565
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H9BF9O3P
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: -1723.04338245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6736 -1.4912 -1.7858 2.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3203 -117.6376 -125.9525 6.2243 2.1097 9.7117

JOB |

Energies

Energy Value Units
SCF Done: -1723.04338245 Eh
Zero-point correction 0.179859 Eh
Thermal correction to Energy 0.200984 Eh
Thermal correction to Enthalpy 0.201928 Eh
Thermal correction to Gibbs Free Energy 0.124726 Eh
Sum of electronic and zero-point Energies -1722.863523 Eh
Sum of electronic and thermal Energies -1722.842398 Eh
Sum of electronic and thermal Enthalpies -1722.841454 Eh
Sum of electronic and thermal Free Energies -1722.918656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6736 -1.4912 -1.7858 2.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3203 -117.6376 -125.9525 6.2243 2.1097 9.7117

JOB |

Energies

Energy Value Units
SCF Done: -1724.82854423 Eh

Energy Value Units
HF -1724.8285442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7047 -1.5685 -1.7236 2.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2043 -118.0071 -125.8342 6.0589 2.0068 9.5526

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