GENERAL INFO

Title: /vacuum/complexes ph3oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 O 3 Os 1 P 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -658.677537669 Eh
Zero-point correction 0.037172 Eh
Thermal correction to Energy 0.044398 Eh
Thermal correction to Enthalpy 0.045343 Eh
Thermal correction to Gibbs Free Energy 0.003854 Eh
Sum of electronic and zero-point Energies -658.640366 Eh
Sum of electronic and thermal Energies -658.633139 Eh
Sum of electronic and thermal Enthalpies -658.632195 Eh
Sum of electronic and thermal Free Energies -658.673684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0870 -0.0005 0.0002 10.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.0303 -43.7735 -43.7717 0.0009 -0.0008 0.0003

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