GENERAL INFO

Title: /template-2/int1 15_FBIAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236907
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: -2297.09757332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -1.4209 1.0832 1.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.1955 -299.8110 -298.3038 3.4632 -32.5309 -2.3443

JOB |

Energies

Energy Value Units
SCF Done: -2297.09757332 Eh
Zero-point correction 0.639454 Eh
Thermal correction to Energy 0.699423 Eh
Thermal correction to Enthalpy 0.700541 Eh
Thermal correction to Gibbs Free Energy 0.538102 Eh
Sum of electronic and zero-point Energies -2296.458119 Eh
Sum of electronic and thermal Energies -2296.398150 Eh
Sum of electronic and thermal Enthalpies -2296.397032 Eh
Sum of electronic and thermal Free Energies -2296.559471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -1.4209 1.0832 1.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.1951 -299.8103 -298.3036 3.4632 -32.5307 -2.3443

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