GENERAL INFO

Title: /vacuum/complexes clmno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 1 Mn 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: -790.162931437 Eh
Zero-point correction 0.011936 Eh
Thermal correction to Energy 0.017120 Eh
Thermal correction to Enthalpy 0.018065 Eh
Thermal correction to Gibbs Free Energy -0.017698 Eh
Sum of electronic and zero-point Energies -790.150995 Eh
Sum of electronic and thermal Energies -790.145811 Eh
Sum of electronic and thermal Enthalpies -790.144867 Eh
Sum of electronic and thermal Free Energies -790.180629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3389 -0.0002 0.0000 0.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4891 -44.6691 -44.6690 0.0003 0.0015 -0.0002

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