GENERAL INFO

Title: TS17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248795
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C26H33BCuIN2O3
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: -1578.48485619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5304 -1.9221 -4.1236 5.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2428 -220.1480 -203.6218 18.3570 8.7230 1.2305

JOB |

Energies

Energy Value Units
Zero-point correction 0.547551 Eh
Thermal correction to Energy 0.583730 Eh
Thermal correction to Enthalpy 0.584674 Eh
Thermal correction to Gibbs Free Energy 0.476018 Eh
Sum of electronic and zero-point Energies -1577.937305 Eh
Sum of electronic and thermal Energies -1577.901126 Eh
Sum of electronic and thermal Enthalpies -1577.900182 Eh
Sum of electronic and thermal Free Energies -1578.008839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5304 -1.9221 -4.1236 5.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2428 -220.1480 -203.6218 18.3570 8.7230 1.2305

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