GENERAL INFO

Title: /template-1/int2 int2_FFINIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236821
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C46H31N7O5Pd2
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: -2781.40054526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7745 -1.9550 -1.5617 3.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.0620 -312.0684 -365.9727 16.6764 -26.5378 30.7234

JOB |

Energies

Energy Value Units
SCF Done: -2781.40054526 Eh
Zero-point correction 0.681577 Eh
Thermal correction to Energy 0.750427 Eh
Thermal correction to Enthalpy 0.751545 Eh
Thermal correction to Gibbs Free Energy 0.570078 Eh
Sum of electronic and zero-point Energies -2780.718969 Eh
Sum of electronic and thermal Energies -2780.650119 Eh
Sum of electronic and thermal Enthalpies -2780.649001 Eh
Sum of electronic and thermal Free Energies -2780.830467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7745 -1.9550 -1.5617 3.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.0618 -312.0683 -365.9726 16.6765 -26.5378 30.7234

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