GENERAL INFO

Title: 8_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248832
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: -3432.84043851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7509 -3.0302 7.4642 8.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.9859 -366.9394 -413.1111 -2.2356 4.3815 6.3120

JOB |

Energies

Energy Value Units
SCF Done: -3432.84043851 Eh
Zero-point correction 1.009073 Eh
Thermal correction to Energy 1.073674 Eh
Thermal correction to Enthalpy 1.074619 Eh
Thermal correction to Gibbs Free Energy 0.906829 Eh
Sum of electronic and zero-point Energies -3431.831365 Eh
Sum of electronic and thermal Energies -3431.766764 Eh
Sum of electronic and thermal Enthalpies -3431.765820 Eh
Sum of electronic and thermal Free Energies -3431.933609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7510 -3.0302 7.4642 8.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.9857 -366.9391 -413.1111 -2.2355 4.3815 6.3120

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