GENERAL INFO

Title: 3-7a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248834
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: -3432.86071751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4223 3.5988 -1.4989 4.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.9331 -382.6303 -387.2045 -10.3914 -0.7147 -3.0849

JOB |

Energies

Energy Value Units
SCF Done: -3432.86071751 Eh
Zero-point correction 1.007389 Eh
Thermal correction to Energy 1.072702 Eh
Thermal correction to Enthalpy 1.073646 Eh
Thermal correction to Gibbs Free Energy 0.901720 Eh
Sum of electronic and zero-point Energies -3431.853328 Eh
Sum of electronic and thermal Energies -3431.788016 Eh
Sum of electronic and thermal Enthalpies -3431.787072 Eh
Sum of electronic and thermal Free Energies -3431.958997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4224 3.5987 -1.4989 4.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.9325 -382.6302 -387.2046 -10.3912 -0.7151 -3.0850

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