GENERAL INFO

Title: /CoTMP2_pathways/explicit-noncoordinating-THF I1Co
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315092
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C28H45CoF5N2O
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1922.64717346 Eh
Zero-point correction 0.706029 Eh
Thermal correction to Energy 0.747448 Eh
Thermal correction to Enthalpy 0.748392 Eh
Thermal correction to Gibbs Free Energy 0.629056 Eh
Sum of electronic and zero-point Energies -1921.941145 Eh
Sum of electronic and thermal Energies -1921.899726 Eh
Sum of electronic and thermal Enthalpies -1921.898782 Eh
Sum of electronic and thermal Free Energies -1922.018117 Eh

Spin

S^2

S**2 before annihilation = 3.7644

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0203 1.4591 -0.9135 2.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.2267 -232.9258 -232.6295 -5.6675 -8.2207 2.3785

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