GENERAL INFO

Title: TS20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248797
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C25H33BCuIN2O2
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1465.15125258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0177 4.5138 0.9710 4.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4342 -186.5924 -199.6995 -9.2904 -5.5326 -5.3299

JOB |

Energies

Energy Value Units
Zero-point correction 0.537835 Eh
Thermal correction to Energy 0.571992 Eh
Thermal correction to Enthalpy 0.572936 Eh
Thermal correction to Gibbs Free Energy 0.468116 Eh
Sum of electronic and zero-point Energies -1464.613418 Eh
Sum of electronic and thermal Energies -1464.579261 Eh
Sum of electronic and thermal Enthalpies -1464.578317 Eh
Sum of electronic and thermal Free Energies -1464.683136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0177 4.5138 0.9710 4.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4342 -186.5924 -199.6995 -9.2904 -5.5326 -5.3299

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