GENERAL INFO

Title: /CoTMP2_pathways/explicit-noncoordinating-THF 1Co
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315093
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: -1194.41958009 Eh

Spin

S^2

S**2 before annihilation = 3.7639

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9623 -0.1940 0.2516 1.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8318 -168.1022 -174.7414 -1.2996 6.9489 -0.0983

JOB |

Energies

Energy Value Units
SCF Done: -1194.41958009 Eh
Zero-point correction 0.644386 Eh
Thermal correction to Energy 0.675223 Eh
Thermal correction to Enthalpy 0.676167 Eh
Thermal correction to Gibbs Free Energy 0.580273 Eh
Sum of electronic and zero-point Energies -1193.775194 Eh
Sum of electronic and thermal Energies -1193.744357 Eh
Sum of electronic and thermal Enthalpies -1193.743413 Eh
Sum of electronic and thermal Free Energies -1193.839307 Eh

Spin

S^2

S**2 before annihilation = 3.7639

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9623 -0.1940 0.2516 1.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8318 -168.1022 -174.7414 -1.2996 6.9489 -0.0983

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