GENERAL INFO

Title: /vacuum/complexes imno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/14631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: I 1 Mn 1 O 3
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: -341.392991248 Eh
Zero-point correction 0.011142 Eh
Thermal correction to Energy 0.016766 Eh
Thermal correction to Enthalpy 0.017710 Eh
Thermal correction to Gibbs Free Energy -0.020626 Eh
Sum of electronic and zero-point Energies -341.381849 Eh
Sum of electronic and thermal Energies -341.376225 Eh
Sum of electronic and thermal Enthalpies -341.375281 Eh
Sum of electronic and thermal Free Energies -341.413617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3733 0.0000 0.0000 1.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8114 -53.1578 -53.1553 -0.0008 0.0005 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License