GENERAL INFO

Title: /vacuum/complexes omeoso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -431.172998910 Eh
Zero-point correction 0.051343 Eh
Thermal correction to Energy 0.058824 Eh
Thermal correction to Enthalpy 0.059769 Eh
Thermal correction to Gibbs Free Energy 0.017530 Eh
Sum of electronic and zero-point Energies -431.121656 Eh
Sum of electronic and thermal Energies -431.114175 Eh
Sum of electronic and thermal Enthalpies -431.113230 Eh
Sum of electronic and thermal Free Energies -431.155469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9457 -0.2605 -0.0001 4.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2567 -49.0465 -48.6812 0.5107 -0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License