GENERAL INFO

Title: /vacuum/complexes sime3mno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 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: -739.276415282 Eh
Zero-point correction 0.122018 Eh
Thermal correction to Energy 0.134821 Eh
Thermal correction to Enthalpy 0.135765 Eh
Thermal correction to Gibbs Free Energy 0.082564 Eh
Sum of electronic and zero-point Energies -739.154397 Eh
Sum of electronic and thermal Energies -739.141594 Eh
Sum of electronic and thermal Enthalpies -739.140650 Eh
Sum of electronic and thermal Free Energies -739.193852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8257 0.0011 -0.0021 4.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7585 -67.5646 -67.5649 0.0025 -0.0004 -0.0007

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