GENERAL INFO

Title: 000024267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 F 1 O 3 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -667.554288535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5363 1.5477 0.7066 3.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9883 -30.9850 -38.9304 2.1864 -1.6405 3.0954

JOB |

Energies

Energy Value Units
SCF Done: -667.554296389 Eh
Zero-point correction 0.032870 Eh
Thermal correction to Energy 0.039303 Eh
Thermal correction to Enthalpy 0.040247 Eh
Thermal correction to Gibbs Free Energy 0.003025 Eh
Sum of electronic and zero-point Energies -667.521427 Eh
Sum of electronic and thermal Energies -667.514994 Eh
Sum of electronic and thermal Enthalpies -667.514050 Eh
Sum of electronic and thermal Free Energies -667.551272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2676 -2.0393 -0.7515 3.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9818 -32.2756 -38.3264 -2.8360 0.6374 4.1163

Report data Creative Commons License
This HTML file Creative Commons License