GENERAL INFO

Title: /vacuum/complexes sime3crh2o5trip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 19 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: -878.238571904 Eh
Zero-point correction 0.235848 Eh
Thermal correction to Energy 0.258657 Eh
Thermal correction to Enthalpy 0.259601 Eh
Thermal correction to Gibbs Free Energy 0.185908 Eh
Sum of electronic and zero-point Energies -878.002724 Eh
Sum of electronic and thermal Energies -877.979915 Eh
Sum of electronic and thermal Enthalpies -877.978971 Eh
Sum of electronic and thermal Free Energies -878.052664 Eh

Spin

S^2

S**2 before annihilation = 2.0249

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3410 -0.5805 -1.7088 7.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7400 -58.8181 -58.8378 0.4404 4.3234 1.2267

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