GENERAL INFO

Title: /vacuum/complexes ooso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: O 4 Os 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -391.596878757 Eh
Zero-point correction 0.012686 Eh
Thermal correction to Energy 0.017577 Eh
Thermal correction to Enthalpy 0.018521 Eh
Thermal correction to Gibbs Free Energy -0.017172 Eh
Sum of electronic and zero-point Energies -391.584192 Eh
Sum of electronic and thermal Energies -391.579302 Eh
Sum of electronic and thermal Enthalpies -391.578358 Eh
Sum of electronic and thermal Free Energies -391.614051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0002 -0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7576 -47.7566 -47.7560 -0.0001 -0.0001 0.0002

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