GENERAL INFO

Title: TS19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248792
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C21H28BCuN2O4
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: -1448.68914746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8539 7.3774 -0.2549 12.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2042 -183.2700 -172.2544 2.0504 -4.4933 -5.0851

JOB |

Energies

Energy Value Units
SCF Done: -1448.68914746 Eh
Zero-point correction 0.464269 Eh
Thermal correction to Energy 0.494859 Eh
Thermal correction to Enthalpy 0.495803 Eh
Thermal correction to Gibbs Free Energy 0.400676 Eh
Sum of electronic and zero-point Energies -1448.224879 Eh
Sum of electronic and thermal Energies -1448.194289 Eh
Sum of electronic and thermal Enthalpies -1448.193345 Eh
Sum of electronic and thermal Free Energies -1448.288472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8539 7.3774 -0.2549 12.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2045 -183.2702 -172.2544 2.0504 -4.4933 -5.0852

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