GENERAL INFO

Title: /template-1/int1 4_FBONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236837
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: -2218.64439734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7288 0.3794 -4.1894 7.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.7986 -303.1536 -286.8632 -31.1150 -14.2915 -5.0968

JOB |

Energies

Energy Value Units
SCF Done: -2218.64439734 Eh
Zero-point correction 0.584569 Eh
Thermal correction to Energy 0.640239 Eh
Thermal correction to Enthalpy 0.641357 Eh
Thermal correction to Gibbs Free Energy 0.488347 Eh
Sum of electronic and zero-point Energies -2218.059828 Eh
Sum of electronic and thermal Energies -2218.004158 Eh
Sum of electronic and thermal Enthalpies -2218.003041 Eh
Sum of electronic and thermal Free Energies -2218.156050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7287 0.3795 -4.1894 7.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.7988 -303.1538 -286.8633 -31.1149 -14.2916 -5.0968

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