GENERAL INFO

Title: /vacuum/complexes sih3-mno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/14626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Mn 1 O 3 Si 1
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: -621.270628627 Eh
Zero-point correction 0.035523 Eh
Thermal correction to Energy 0.042664 Eh
Thermal correction to Enthalpy 0.043608 Eh
Thermal correction to Gibbs Free Energy 0.003735 Eh
Sum of electronic and zero-point Energies -621.235106 Eh
Sum of electronic and thermal Energies -621.227965 Eh
Sum of electronic and thermal Enthalpies -621.227020 Eh
Sum of electronic and thermal Free Energies -621.266894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1906 -0.0016 0.0003 3.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6158 -49.3791 -49.3767 0.0078 -0.0048 0.0004

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