GENERAL INFO

Title: COM4-6a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248787
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C53H59BCuIN2O3P2Pd
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: -3432.84028636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3300 -5.6648 0.8162 6.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.3511 -381.8716 -417.6233 -8.3815 6.1202 9.4706

JOB |

Energies

Energy Value Units
SCF Done: -3432.84028636 Eh
Zero-point correction 1.007998 Eh
Thermal correction to Energy 1.073191 Eh
Thermal correction to Enthalpy 1.074135 Eh
Thermal correction to Gibbs Free Energy 0.902505 Eh
Sum of electronic and zero-point Energies -3431.832288 Eh
Sum of electronic and thermal Energies -3431.767095 Eh
Sum of electronic and thermal Enthalpies -3431.766151 Eh
Sum of electronic and thermal Free Energies -3431.937781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3300 -5.6648 0.8162 6.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.3514 -381.8716 -417.6235 -8.3815 6.1202 9.4707

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