GENERAL INFO

Title: 10_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248821
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C52H59BCuIN2O2P2Pd
Calculation type: Geometry optimization Minimum
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: -3319.48470958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7537 -1.2779 -1.7993 5.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.5072 -370.8224 -389.2095 -26.4439 3.6483 -12.5538

JOB |

Energies

Energy Value Units
SCF Done: -3319.48470958 Eh
Zero-point correction 0.998032 Eh
Thermal correction to Energy 1.061681 Eh
Thermal correction to Enthalpy 1.062625 Eh
Thermal correction to Gibbs Free Energy 0.892617 Eh
Sum of electronic and zero-point Energies -3318.486678 Eh
Sum of electronic and thermal Energies -3318.423028 Eh
Sum of electronic and thermal Enthalpies -3318.422084 Eh
Sum of electronic and thermal Free Energies -3318.592093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7537 -1.2779 -1.7993 5.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.5075 -370.8226 -389.2097 -26.4438 3.6483 -12.5539

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