GENERAL INFO

Title: /vacuum/complexes nchmno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 1 Mn 1 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -423.057814132 Eh
Zero-point correction 0.029488 Eh
Thermal correction to Energy 0.036004 Eh
Thermal correction to Enthalpy 0.036948 Eh
Thermal correction to Gibbs Free Energy -0.001374 Eh
Sum of electronic and zero-point Energies -423.028326 Eh
Sum of electronic and thermal Energies -423.021810 Eh
Sum of electronic and thermal Enthalpies -423.020866 Eh
Sum of electronic and thermal Free Energies -423.059188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4030 0.0009 -0.0013 7.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.0301 -38.8096 -38.8086 -0.0027 0.0037 0.0002

Report data Creative Commons License
This HTML file Creative Commons License