GENERAL INFO

Title: /vacuum/complexes sih3-crh2o5trip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 13 Cr 1 O 5 Si 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -760.257717780 Eh
Zero-point correction 0.147884 Eh
Thermal correction to Energy 0.166021 Eh
Thermal correction to Enthalpy 0.166966 Eh
Thermal correction to Gibbs Free Energy 0.102803 Eh
Sum of electronic and zero-point Energies -760.109833 Eh
Sum of electronic and thermal Energies -760.091696 Eh
Sum of electronic and thermal Enthalpies -760.090752 Eh
Sum of electronic and thermal Free Energies -760.154915 Eh

Spin

S^2

S**2 before annihilation = 2.0285

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6539 1.2535 0.6402 6.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2235 -37.0049 -38.8297 2.3353 -0.6736 3.4064

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