GENERAL INFO

Title: /vacuum/complexes ch3-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: -355.953892991 Eh
Zero-point correction 0.045937 Eh
Thermal correction to Energy 0.052235 Eh
Thermal correction to Enthalpy 0.053179 Eh
Thermal correction to Gibbs Free Energy 0.014678 Eh
Sum of electronic and zero-point Energies -355.907956 Eh
Sum of electronic and thermal Energies -355.901658 Eh
Sum of electronic and thermal Enthalpies -355.900714 Eh
Sum of electronic and thermal Free Energies -355.939215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7637 0.0000 0.0030 3.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8172 -43.3961 -43.3947 0.0000 0.0094 0.0000

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