GENERAL INFO

Title: /template-1/int1 1_FBIAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236840
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: -2218.64761668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5470 0.6683 0.0769 1.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.9971 -343.8105 -285.3423 -5.3795 0.5883 16.9693

JOB |

Energies

Energy Value Units
SCF Done: -2218.64761668 Eh
Zero-point correction 0.584766 Eh
Thermal correction to Energy 0.640352 Eh
Thermal correction to Enthalpy 0.641470 Eh
Thermal correction to Gibbs Free Energy 0.487945 Eh
Sum of electronic and zero-point Energies -2218.062851 Eh
Sum of electronic and thermal Energies -2218.007265 Eh
Sum of electronic and thermal Enthalpies -2218.006147 Eh
Sum of electronic and thermal Free Energies -2218.159672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5470 0.6683 0.0769 1.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.9976 -343.8106 -285.3425 -5.3793 0.5880 16.9694

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