GENERAL INFO

Title: /CoTMP2_pathways/no-explicit-THF 4Co-THF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315094
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C20H16CoF10O2
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: -2065.13187229 Eh

Spin

S^2

S**2 before annihilation = 3.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3870 10.6326 1.2862 10.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9363 -178.8296 -181.4220 0.8296 -2.9594 0.9750

JOB |

Energies

Energy Value Units
SCF Done: -2065.13187229 Eh
Zero-point correction 0.341216 Eh
Thermal correction to Energy 0.373919 Eh
Thermal correction to Enthalpy 0.374863 Eh
Thermal correction to Gibbs Free Energy 0.271405 Eh
Sum of electronic and zero-point Energies -2064.790656 Eh
Sum of electronic and thermal Energies -2064.757953 Eh
Sum of electronic and thermal Enthalpies -2064.757009 Eh
Sum of electronic and thermal Free Energies -2064.860467 Eh

Spin

S^2

S**2 before annihilation = 3.7567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3870 10.6326 1.2862 10.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9364 -178.8296 -181.4220 0.8296 -2.9594 0.9750

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