GENERAL INFO

Title: /template-1/int1 8_FBOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236834
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C42H26N6O2Pd
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 353.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2218.64216259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1008 -1.7244 1.0868 7.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.6337 -277.2583 -277.2151 13.2457 -27.6828 -0.9956

JOB |

Energies

Energy Value Units
SCF Done: -2218.64216259 Eh
Zero-point correction 0.584567 Eh
Thermal correction to Energy 0.640299 Eh
Thermal correction to Enthalpy 0.641417 Eh
Thermal correction to Gibbs Free Energy 0.486988 Eh
Sum of electronic and zero-point Energies -2218.057596 Eh
Sum of electronic and thermal Energies -2218.001863 Eh
Sum of electronic and thermal Enthalpies -2218.000745 Eh
Sum of electronic and thermal Free Energies -2218.155175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1008 -1.7244 1.0868 7.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.6334 -277.2578 -277.2148 13.2457 -27.6827 -0.9956

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