GENERAL INFO

Title: /vacuum/complexes ohmno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -405.775554228 Eh
Zero-point correction 0.023848 Eh
Thermal correction to Energy 0.029260 Eh
Thermal correction to Enthalpy 0.030204 Eh
Thermal correction to Gibbs Free Energy -0.005208 Eh
Sum of electronic and zero-point Energies -405.751707 Eh
Sum of electronic and thermal Energies -405.746294 Eh
Sum of electronic and thermal Enthalpies -405.745350 Eh
Sum of electronic and thermal Free Energies -405.780762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6054 -1.2605 0.0020 2.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5756 -37.6391 -39.0032 3.6253 -0.0062 -0.0031

Report data Creative Commons License
This HTML file Creative Commons License