GENERAL INFO

Title: /CoTMP2_pathways/no-explicit-THF 4Co-THF-SMD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315098
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C30H36Co2F10N2
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 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2562.38861205 Eh

Spin

S^2

S**2 before annihilation = 2.8503

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0355 -0.0900 -1.9286 1.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.8789 -253.1440 -278.7003 -5.7106 -0.4270 1.8166

JOB |

Energies

Energy Value Units
SCF Done: -2562.38861205 Eh
Zero-point correction 0.628105 Eh
Thermal correction to Energy 0.673595 Eh
Thermal correction to Enthalpy 0.674539 Eh
Thermal correction to Gibbs Free Energy 0.550889 Eh
Sum of electronic and zero-point Energies -2561.760507 Eh
Sum of electronic and thermal Energies -2561.715017 Eh
Sum of electronic and thermal Enthalpies -2561.714073 Eh
Sum of electronic and thermal Free Energies -2561.837724 Eh

Spin

S^2

S**2 before annihilation = 2.8503

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0355 -0.0900 -1.9286 1.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.8789 -253.1440 -278.7003 -5.7106 -0.4270 1.8166

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