GENERAL INFO

Title: TS7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248833
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: -3432.83337410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7217 0.8619 7.4041 7.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.4861 -385.1155 -407.4520 12.2806 10.3520 -0.7799

JOB |

Energies

Energy Value Units
SCF Done: -3432.83337410 Eh
Zero-point correction 1.007893 Eh
Thermal correction to Energy 1.072081 Eh
Thermal correction to Enthalpy 1.073025 Eh
Thermal correction to Gibbs Free Energy 0.905669 Eh
Sum of electronic and zero-point Energies -3431.825482 Eh
Sum of electronic and thermal Energies -3431.761293 Eh
Sum of electronic and thermal Enthalpies -3431.760349 Eh
Sum of electronic and thermal Free Energies -3431.927705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7218 0.8619 7.4041 7.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.4863 -385.1154 -407.4521 12.2805 10.3520 -0.7799

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