GENERAL INFO

Title: /vacuum/complexes omno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Mn 1 O 4
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: -405.284137330 Eh
Zero-point correction 0.013348 Eh
Thermal correction to Energy 0.017904 Eh
Thermal correction to Enthalpy 0.018848 Eh
Thermal correction to Gibbs Free Energy -0.014930 Eh
Sum of electronic and zero-point Energies -405.270789 Eh
Sum of electronic and thermal Energies -405.266233 Eh
Sum of electronic and thermal Enthalpies -405.265289 Eh
Sum of electronic and thermal Free Energies -405.299067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0004 -0.0023 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8400 -44.8373 -44.8364 -0.0002 0.0006 0.0005

Report data Creative Commons License
This HTML file Creative Commons License