GENERAL INFO

Title: /CoTMP2_pathways/explicit-noncoordinating-THF TS1Co
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315091
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C28H45CoF5N2O
Calculation type: Geometry optimization TS
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: -1922.62802969 Eh

Spin

S^2

S**2 before annihilation = 3.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2768 3.4843 1.8397 6.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.3877 -233.9321 -226.9050 -0.5828 -3.2788 -0.2865

JOB |

Energies

Energy Value Units
SCF Done: -1922.62802969 Eh
Zero-point correction 0.702802 Eh
Thermal correction to Energy 0.743327 Eh
Thermal correction to Enthalpy 0.744271 Eh
Thermal correction to Gibbs Free Energy 0.629301 Eh
Sum of electronic and zero-point Energies -1921.925228 Eh
Sum of electronic and thermal Energies -1921.884702 Eh
Sum of electronic and thermal Enthalpies -1921.883758 Eh
Sum of electronic and thermal Free Energies -1921.998729 Eh

Spin

S^2

S**2 before annihilation = 3.7623

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2768 3.4843 1.8397 6.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.3877 -233.9321 -226.9050 -0.5828 -3.2788 -0.2865

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