GENERAL INFO

Title: /vacuum/complexes cchoso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 1 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -392.767054985 Eh
Zero-point correction 0.028336 Eh
Thermal correction to Energy 0.034960 Eh
Thermal correction to Enthalpy 0.035904 Eh
Thermal correction to Gibbs Free Energy -0.003817 Eh
Sum of electronic and zero-point Energies -392.738719 Eh
Sum of electronic and thermal Energies -392.732095 Eh
Sum of electronic and thermal Enthalpies -392.731151 Eh
Sum of electronic and thermal Free Energies -392.770872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7294 0.0011 -0.0001 5.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2619 -48.7013 -48.6999 0.0051 0.0001 0.0002

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