GENERAL INFO

Title: TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248852
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C24H37BCuN2O4
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1568.53292022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4363 -6.9769 -1.5347 10.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2814 -230.0245 -210.9347 7.0570 -0.9150 -2.4036

JOB |

Energies

Energy Value Units
SCF Done: -1568.53292022 Eh
Zero-point correction 0.575816 Eh
Thermal correction to Energy 0.611668 Eh
Thermal correction to Enthalpy 0.612612 Eh
Thermal correction to Gibbs Free Energy 0.505809 Eh
Sum of electronic and zero-point Energies -1567.957104 Eh
Sum of electronic and thermal Energies -1567.921252 Eh
Sum of electronic and thermal Enthalpies -1567.920308 Eh
Sum of electronic and thermal Free Energies -1568.027111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4363 -6.9769 -1.5347 10.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2812 -230.0244 -210.9347 7.0570 -0.9150 -2.4036

Report data Creative Commons License
This HTML file Creative Commons License