GENERAL INFO

Title: /vacuum/complexes hecrh2o5trip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 Cr 1 He 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: -471.515650046 Eh
Zero-point correction 0.124784 Eh
Thermal correction to Energy 0.140215 Eh
Thermal correction to Enthalpy 0.141159 Eh
Thermal correction to Gibbs Free Energy 0.081318 Eh
Sum of electronic and zero-point Energies -471.390866 Eh
Sum of electronic and thermal Energies -471.375435 Eh
Sum of electronic and thermal Enthalpies -471.374491 Eh
Sum of electronic and thermal Free Energies -471.434332 Eh

Spin

S^2

S**2 before annihilation = 2.0026

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0776 -0.0002 0.8238 0.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.7094 -12.8523 -21.3730 0.0081 3.2295 0.0032

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