GENERAL INFO

Title: /vacuum/complexes cnmno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Mn 1 N 1 O 3
Calculation type: Single point Structure
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: -422.767840466 Eh
Zero-point correction 0.018496 Eh
Thermal correction to Energy 0.024634 Eh
Thermal correction to Enthalpy 0.025578 Eh
Thermal correction to Gibbs Free Energy -0.011998 Eh
Sum of electronic and zero-point Energies -422.749345 Eh
Sum of electronic and thermal Energies -422.743207 Eh
Sum of electronic and thermal Enthalpies -422.742263 Eh
Sum of electronic and thermal Free Energies -422.779839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2088 -0.0001 -0.0001 2.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9527 -42.5476 -42.5465 0.0005 0.0008 -0.0004

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