GENERAL INFO

Title: /vacuum/complexes h2ocrh2o5triplete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 12 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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -545.090252613 Eh
Zero-point correction 0.148514 Eh
Thermal correction to Energy 0.165388 Eh
Thermal correction to Enthalpy 0.166332 Eh
Thermal correction to Gibbs Free Energy 0.105660 Eh
Sum of electronic and zero-point Energies -544.941739 Eh
Sum of electronic and thermal Energies -544.924865 Eh
Sum of electronic and thermal Enthalpies -544.923920 Eh
Sum of electronic and thermal Free Energies -544.984593 Eh

Spin

S^2

S**2 before annihilation = 2.0029

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 0.0102 0.0011 0.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8028 -16.3402 -15.9232 -0.5935 0.0824 0.0037

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