GENERAL INFO

Title: /vacuum/complexes fcrh2o5triplete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 Cr 1 F 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: -568.887768992 Eh
Zero-point correction 0.127858 Eh
Thermal correction to Energy 0.143140 Eh
Thermal correction to Enthalpy 0.144084 Eh
Thermal correction to Gibbs Free Energy 0.086680 Eh
Sum of electronic and zero-point Energies -568.759911 Eh
Sum of electronic and thermal Energies -568.744629 Eh
Sum of electronic and thermal Enthalpies -568.743685 Eh
Sum of electronic and thermal Free Energies -568.801089 Eh

Spin

S^2

S**2 before annihilation = 2.0490

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2891 1.9739 2.3904 3.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4408 -32.7461 -34.8410 -0.5874 -1.7339 -9.5563

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