GENERAL INFO

Title: /template-1/int1 10_FFONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236832
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: -2218.64388140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8509 -2.5515 4.0098 4.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.8546 -265.9671 -305.6606 -14.9506 31.2593 -13.9230

JOB |

Energies

Energy Value Units
SCF Done: -2218.64388140 Eh
Zero-point correction 0.584634 Eh
Thermal correction to Energy 0.640258 Eh
Thermal correction to Enthalpy 0.641375 Eh
Thermal correction to Gibbs Free Energy 0.488033 Eh
Sum of electronic and zero-point Energies -2218.059248 Eh
Sum of electronic and thermal Energies -2218.003624 Eh
Sum of electronic and thermal Enthalpies -2218.002506 Eh
Sum of electronic and thermal Free Energies -2218.155848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8509 -2.5515 4.0097 4.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.8547 -265.9671 -305.6605 -14.9505 31.2591 -13.9230

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