GENERAL INFO

Title: ph2f-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H2FO3OsP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -757.919726241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3559 4.0561 0.0000 8.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0083 -45.5337 -47.0909 -10.4011 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -757.919726241 Eh
Zero-point correction 0.031926 Eh
Thermal correction to Energy 0.039838 Eh
Thermal correction to Enthalpy 0.040783 Eh
Thermal correction to Gibbs Free Energy -0.003252 Eh
Sum of electronic and zero-point Energies -757.887800 Eh
Sum of electronic and thermal Energies -757.879888 Eh
Sum of electronic and thermal Enthalpies -757.878944 Eh
Sum of electronic and thermal Free Energies -757.922978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3559 4.0561 0.0000 8.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0083 -45.5337 -47.0909 -10.4011 0.0000 0.0000

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