GENERAL INFO

Title: /CoTMP2_pathways/no-explicit-THF TS1Co-SMD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315101
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula: C24H37CoF5N2
Calculation type: Geometry optimization TS
Method(s): UwB97XD
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: -1690.22282793 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.7623

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7740 3.2519 0.0143 6.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4358 -206.1470 -194.7617 9.3524 -0.7288 -4.2020

JOB |

Energies

Energy Value Units
SCF Done: -1690.22282793 Eh
Zero-point correction 0.581458 Eh
Thermal correction to Energy 0.615974 Eh
Thermal correction to Enthalpy 0.616918 Eh
Thermal correction to Gibbs Free Energy 0.515324 Eh
Sum of electronic and zero-point Energies -1689.641370 Eh
Sum of electronic and thermal Energies -1689.606854 Eh
Sum of electronic and thermal Enthalpies -1689.605909 Eh
Sum of electronic and thermal Free Energies -1689.707504 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.7623

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7740 3.2519 0.0143 6.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4358 -206.1470 -194.7617 9.3524 -0.7288 -4.2020

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