GENERAL INFO

Title: /vacuum/complexes cooso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 O 4 Os 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: -428.729321686 Eh
Zero-point correction 0.017331 Eh
Thermal correction to Energy 0.024020 Eh
Thermal correction to Enthalpy 0.024964 Eh
Thermal correction to Gibbs Free Energy -0.015333 Eh
Sum of electronic and zero-point Energies -428.711991 Eh
Sum of electronic and thermal Energies -428.705302 Eh
Sum of electronic and thermal Enthalpies -428.704358 Eh
Sum of electronic and thermal Free Energies -428.744654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6323 -0.0005 -0.0007 4.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6762 -40.2041 -40.2047 -0.0009 -0.0011 0.0002

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