GENERAL INFO

Title: /template-2/int1 10_FFIAIN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236911
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: -2297.09672127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0170 -2.7896 -0.8590 3.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.2412 -291.9756 -301.8958 0.8315 -3.1308 5.7602

JOB |

Energies

Energy Value Units
SCF Done: -2297.09672127 Eh
Zero-point correction 0.639725 Eh
Thermal correction to Energy 0.699642 Eh
Thermal correction to Enthalpy 0.700759 Eh
Thermal correction to Gibbs Free Energy 0.537437 Eh
Sum of electronic and zero-point Energies -2296.456996 Eh
Sum of electronic and thermal Energies -2296.397080 Eh
Sum of electronic and thermal Enthalpies -2296.395962 Eh
Sum of electronic and thermal Free Energies -2296.559285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0171 -2.7896 -0.8591 3.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.2408 -291.9751 -301.8957 0.8315 -3.1309 5.7602

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