GENERAL INFO

Title: TS4A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248849
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C37H47BCuN2O4
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: -2070.02878958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6796 11.1465 7.0971 13.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.2286 -307.5038 -306.6170 12.1227 2.1183 -15.3725

JOB |

Energies

Energy Value Units
SCF Done: -2070.02878958 Eh
Zero-point correction 0.761897 Eh
Thermal correction to Energy 0.809784 Eh
Thermal correction to Enthalpy 0.810728 Eh
Thermal correction to Gibbs Free Energy 0.679917 Eh
Sum of electronic and zero-point Energies -2069.266892 Eh
Sum of electronic and thermal Energies -2069.219005 Eh
Sum of electronic and thermal Enthalpies -2069.218061 Eh
Sum of electronic and thermal Free Energies -2069.348872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6796 11.1465 7.0970 13.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.2286 -307.5039 -306.6169 12.1227 2.1184 -15.3725

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