GENERAL INFO

Title: /template-2/int1 22_BBOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236900
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C44H30N6O2Pd
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: -2297.09169706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2353 -4.1184 -3.8261 7.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.8799 -280.9948 -292.0223 -0.6660 19.1801 16.5871

JOB |

Energies

Energy Value Units
SCF Done: -2297.09169706 Eh
Zero-point correction 0.639051 Eh
Thermal correction to Energy 0.699244 Eh
Thermal correction to Enthalpy 0.700362 Eh
Thermal correction to Gibbs Free Energy 0.535477 Eh
Sum of electronic and zero-point Energies -2296.452646 Eh
Sum of electronic and thermal Energies -2296.392453 Eh
Sum of electronic and thermal Enthalpies -2296.391335 Eh
Sum of electronic and thermal Free Energies -2296.556220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2354 -4.1184 -3.8261 7.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.8795 -280.9944 -292.0221 -0.6662 19.1803 16.5869

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