GENERAL INFO

Title: TS3A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248851
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C40H53BCuN2O4
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: -2188.02163581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2875 -12.3480 1.2844 13.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.4584 -331.4501 -319.4770 7.7458 0.0374 0.2234

JOB |

Energies

Energy Value Units
SCF Done: -2188.02163581 Eh
Zero-point correction 0.847468 Eh
Thermal correction to Energy 0.899173 Eh
Thermal correction to Enthalpy 0.900117 Eh
Thermal correction to Gibbs Free Energy 0.760703 Eh
Sum of electronic and zero-point Energies -2187.174168 Eh
Sum of electronic and thermal Energies -2187.122463 Eh
Sum of electronic and thermal Enthalpies -2187.121519 Eh
Sum of electronic and thermal Free Energies -2187.260933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2875 -12.3480 1.2844 13.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.4585 -331.4502 -319.4771 7.7458 0.0374 0.2234

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