GENERAL INFO

Title: /CoTMP2_pathways/no-explicit-THF 1Co-SMD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315104
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C18H36CoN2
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: -962.020198508 Eh

Spin

S^2

S**2 before annihilation = 3.7635

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0000 -0.3629 0.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0976 -139.8728 -144.4188 -0.4611 -0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -962.020198508 Eh
Zero-point correction 0.524261 Eh
Thermal correction to Energy 0.548578 Eh
Thermal correction to Enthalpy 0.549522 Eh
Thermal correction to Gibbs Free Energy 0.471517 Eh
Sum of electronic and zero-point Energies -961.495937 Eh
Sum of electronic and thermal Energies -961.471621 Eh
Sum of electronic and thermal Enthalpies -961.470677 Eh
Sum of electronic and thermal Free Energies -961.548682 Eh

Spin

S^2

S**2 before annihilation = 3.7635

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0000 -0.3629 0.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0976 -139.8728 -144.4188 -0.4611 -0.0000 0.0001

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