GENERAL INFO

Title: /vacuum/complexes icrh2o5triplete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 Cr 1 I 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: -480.455940951 Eh
Zero-point correction 0.125604 Eh
Thermal correction to Energy 0.140183 Eh
Thermal correction to Enthalpy 0.141127 Eh
Thermal correction to Gibbs Free Energy 0.083768 Eh
Sum of electronic and zero-point Energies -480.330337 Eh
Sum of electronic and thermal Energies -480.315758 Eh
Sum of electronic and thermal Enthalpies -480.314814 Eh
Sum of electronic and thermal Free Energies -480.372173 Eh

Spin

S^2

S**2 before annihilation = 2.0051

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1378 0.0027 0.0040 11.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4384 -44.2495 -47.8036 0.0001 0.0119 -0.3191

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