GENERAL INFO

Title: /vacuum/complexes clcrh2o5triplete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 Cl 1 Cr 1 O 5
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: -929.238130449 Eh
Zero-point correction 0.126269 Eh
Thermal correction to Energy 0.140591 Eh
Thermal correction to Enthalpy 0.141535 Eh
Thermal correction to Gibbs Free Energy 0.086091 Eh
Sum of electronic and zero-point Energies -929.111862 Eh
Sum of electronic and thermal Energies -929.097539 Eh
Sum of electronic and thermal Enthalpies -929.096595 Eh
Sum of electronic and thermal Free Energies -929.152040 Eh

Spin

S^2

S**2 before annihilation = 2.0041

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0973 -0.0006 0.0101 7.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1377 -36.0846 -39.7920 -0.0077 0.0343 -0.5392

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