GENERAL INFO

Title: IM5_truncated-decarbonylation-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216324
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C22H27CoNO6
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 353.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2742.27981033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9366 -4.3089 2.0890 5.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6048 -143.8032 -165.3810 8.8346 -5.7048 -3.2300

JOB |

Energies

Energy Value Units
SCF Done: -2742.27981033 Eh
Zero-point correction 0.457908 Eh
Thermal correction to Energy 0.499410 Eh
Thermal correction to Enthalpy 0.500528 Eh
Thermal correction to Gibbs Free Energy 0.378204 Eh
Sum of electronic and zero-point Energies -2741.821903 Eh
Sum of electronic and thermal Energies -2741.780400 Eh
Sum of electronic and thermal Enthalpies -2741.779282 Eh
Sum of electronic and thermal Free Energies -2741.901606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9366 -4.3089 2.0890 5.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6047 -143.8031 -165.3810 8.8346 -5.7048 -3.2300

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