GENERAL INFO

Title: /vacuum/complexes fenilomecrh2o5trip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 17 Cr 1 O 6
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: -815.162509330 Eh
Zero-point correction 0.246855 Eh
Thermal correction to Energy 0.269239 Eh
Thermal correction to Enthalpy 0.270183 Eh
Thermal correction to Gibbs Free Energy 0.196119 Eh
Sum of electronic and zero-point Energies -814.915655 Eh
Sum of electronic and thermal Energies -814.893271 Eh
Sum of electronic and thermal Enthalpies -814.892327 Eh
Sum of electronic and thermal Free Energies -814.966390 Eh

Spin

S^2

S**2 before annihilation = 2.0127

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5870 -1.5933 0.0078 10.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6825 -72.4662 -74.1477 5.9776 -0.0221 0.1596

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