GENERAL INFO

Title: TS9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248786
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C53H59BCuIN2O3P2Pd
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: -3432.83134118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4667 6.6300 5.8086 9.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.7895 -423.4475 -402.1669 15.0043 7.3264 -2.0176

JOB |

Energies

Energy Value Units
SCF Done: -3432.83134118 Eh
Zero-point correction 1.007802 Eh
Thermal correction to Energy 1.072179 Eh
Thermal correction to Enthalpy 1.073123 Eh
Thermal correction to Gibbs Free Energy 0.905418 Eh
Sum of electronic and zero-point Energies -3431.823539 Eh
Sum of electronic and thermal Energies -3431.759162 Eh
Sum of electronic and thermal Enthalpies -3431.758218 Eh
Sum of electronic and thermal Free Energies -3431.925924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4667 6.6300 5.8086 9.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.7896 -423.4474 -402.1668 15.0042 7.3264 -2.0177

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