GENERAL INFO

Title: /products CoNa2-prod-FH1-3cis1trans-dispf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216834
Program: Gaussian 09 ES64L-G09RevD.01
Author: Mu, Manting
Formula: C36H16CoF16Na2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3447.72673162 Eh

Spin

S^2

S**2 before annihilation = 0.7733

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9234 -2.9751 -0.8576 5.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.7863 -344.2793 -310.1900 20.7143 44.5294 23.5074

JOB |

Energies

Energy Value Units
SCF Done: -3447.72673162 Eh
Zero-point correction 0.440324 Eh
Thermal correction to Energy 0.493047 Eh
Thermal correction to Enthalpy 0.493991 Eh
Thermal correction to Gibbs Free Energy 0.343931 Eh
Sum of electronic and zero-point Energies -3447.286408 Eh
Sum of electronic and thermal Energies -3447.233685 Eh
Sum of electronic and thermal Enthalpies -3447.232741 Eh
Sum of electronic and thermal Free Energies -3447.382800 Eh

Spin

S^2

S**2 before annihilation = 0.7733

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9234 -2.9751 -0.8576 5.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.7863 -344.2793 -310.1900 20.7143 44.5294 23.5074

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