GENERAL INFO

Title: /vacuum/complexes h2crh2o5triplete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 12 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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -469.813996543 Eh
Zero-point correction 0.141771 Eh
Thermal correction to Energy 0.156374 Eh
Thermal correction to Enthalpy 0.157318 Eh
Thermal correction to Gibbs Free Energy 0.102990 Eh
Sum of electronic and zero-point Energies -469.672225 Eh
Sum of electronic and thermal Energies -469.657623 Eh
Sum of electronic and thermal Enthalpies -469.656679 Eh
Sum of electronic and thermal Free Energies -469.711006 Eh

Spin

S^2

S**2 before annihilation = 2.0074

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 0.0066 0.3339 0.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.8299 -12.4633 -23.7339 0.0999 -0.0078 -0.0091

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