GENERAL INFO

Title: /CoTMP2_pathways/no-explicit-THF 1Co-THF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315103
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C22H44CoN2O
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: -1194.44520713 Eh

Spin

S^2

S**2 before annihilation = 3.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0420 4.4334 0.0482 4.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0304 -161.1088 -173.1106 -2.8239 0.8189 0.2310

JOB |

Energies

Energy Value Units
SCF Done: -1194.44520713 Eh
Zero-point correction 0.644201 Eh
Thermal correction to Energy 0.674635 Eh
Thermal correction to Enthalpy 0.675579 Eh
Thermal correction to Gibbs Free Energy 0.583823 Eh
Sum of electronic and zero-point Energies -1193.801006 Eh
Sum of electronic and thermal Energies -1193.770572 Eh
Sum of electronic and thermal Enthalpies -1193.769628 Eh
Sum of electronic and thermal Free Energies -1193.861384 Eh

Spin

S^2

S**2 before annihilation = 3.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0420 4.4334 0.0482 4.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0304 -161.1088 -173.1106 -2.8239 0.8189 0.2310

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