GENERAL INFO

Title: phf2-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: HF2O3OsP
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: -857.176444913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7370 0.0000 -3.1068 6.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8793 -53.5095 -49.2339 0.0000 -7.6607 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -857.176444913 Eh
Zero-point correction 0.026146 Eh
Thermal correction to Energy 0.034851 Eh
Thermal correction to Enthalpy 0.035795 Eh
Thermal correction to Gibbs Free Energy -0.010481 Eh
Sum of electronic and zero-point Energies -857.150299 Eh
Sum of electronic and thermal Energies -857.141594 Eh
Sum of electronic and thermal Enthalpies -857.140650 Eh
Sum of electronic and thermal Free Energies -857.186926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7370 0.0000 -3.1068 6.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8793 -53.5095 -49.2339 0.0000 -7.6607 0.0000

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