GENERAL INFO

Title: /CoTMP2_pathways/no-explicit-THF I4Co
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315097
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C25H27CoF10NO
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2241.80082950 Eh

Spin

S^2

S**2 before annihilation = 3.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2602 0.0006 -0.5615 4.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5768 -217.3062 -237.2914 -0.6467 1.7142 0.4818

JOB |

Energies

Energy Value Units
SCF Done: -2241.80082950 Eh
Zero-point correction 0.494747 Eh
Thermal correction to Energy 0.533796 Eh
Thermal correction to Enthalpy 0.534740 Eh
Thermal correction to Gibbs Free Energy 0.419118 Eh
Sum of electronic and zero-point Energies -2241.306083 Eh
Sum of electronic and thermal Energies -2241.267034 Eh
Sum of electronic and thermal Enthalpies -2241.266090 Eh
Sum of electronic and thermal Free Energies -2241.381711 Eh

Spin

S^2

S**2 before annihilation = 3.7618

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2602 0.0006 -0.5615 4.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5767 -217.3062 -237.2914 -0.6467 1.7142 0.4818

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