GENERAL INFO

Title: 000026979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 F 2 O 1 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: -616.406136299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.7571 3.0838 3.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8877 -35.2345 -24.9937 -0.0034 0.0001 0.2669

JOB |

Energies

Energy Value Units
SCF Done: -616.406133555 Eh
Zero-point correction 0.016860 Eh
Thermal correction to Energy 0.021347 Eh
Thermal correction to Enthalpy 0.022292 Eh
Thermal correction to Gibbs Free Energy -0.010813 Eh
Sum of electronic and zero-point Energies -616.389274 Eh
Sum of electronic and thermal Energies -616.384786 Eh
Sum of electronic and thermal Enthalpies -616.383842 Eh
Sum of electronic and thermal Free Energies -616.416946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6398 0.0000 3.1102 3.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2222 -31.8878 -25.7174 0.0000 0.7789 0.0000

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