GENERAL INFO

Title: /CoTMP2_pathways/explicit-noncoordinating-THF I2Co
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315090
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C28H45CoF5N2O
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: -1922.67988972 Eh

Spin

S^2

S**2 before annihilation = 3.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7412 6.4696 1.7297 8.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.5035 -213.0669 -238.5168 1.9370 -8.9600 -1.9806

JOB |

Energies

Energy Value Units
SCF Done: -1922.67988972 Eh
Zero-point correction 0.709555 Eh
Thermal correction to Energy 0.750439 Eh
Thermal correction to Enthalpy 0.751383 Eh
Thermal correction to Gibbs Free Energy 0.635402 Eh
Sum of electronic and zero-point Energies -1921.970335 Eh
Sum of electronic and thermal Energies -1921.929451 Eh
Sum of electronic and thermal Enthalpies -1921.928507 Eh
Sum of electronic and thermal Free Energies -1922.044488 Eh

Spin

S^2

S**2 before annihilation = 3.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7412 6.4696 1.7297 8.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.5035 -213.0669 -238.5168 1.9370 -8.9600 -1.9806

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