GENERAL INFO

Title: IM3_truncated-COinsertion-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216325
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C22H25CoNO5
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: -2665.90241222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9724 -4.1497 -4.9789 11.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5583 -149.2075 -165.6358 2.9172 1.4984 3.0495

JOB |

Energies

Energy Value Units
SCF Done: -2665.90241222 Eh
Zero-point correction 0.430556 Eh
Thermal correction to Energy 0.469507 Eh
Thermal correction to Enthalpy 0.470625 Eh
Thermal correction to Gibbs Free Energy 0.355929 Eh
Sum of electronic and zero-point Energies -2665.471856 Eh
Sum of electronic and thermal Energies -2665.432905 Eh
Sum of electronic and thermal Enthalpies -2665.431787 Eh
Sum of electronic and thermal Free Energies -2665.546484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9724 -4.1497 -4.9789 11.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5582 -149.2075 -165.6358 2.9172 1.4984 3.0495

Report data Creative Commons License
This HTML file Creative Commons License