GENERAL INFO

Title: /template-1/int1 11_BBIAON
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236831
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: -2218.64191893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6782 -3.1846 3.9303 5.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.6364 -266.2936 -310.4588 -11.8727 31.8319 -8.9549

JOB |

Energies

Energy Value Units
SCF Done: -2218.64191893 Eh
Zero-point correction 0.584396 Eh
Thermal correction to Energy 0.640207 Eh
Thermal correction to Enthalpy 0.641325 Eh
Thermal correction to Gibbs Free Energy 0.485604 Eh
Sum of electronic and zero-point Energies -2218.057523 Eh
Sum of electronic and thermal Energies -2218.001712 Eh
Sum of electronic and thermal Enthalpies -2218.000594 Eh
Sum of electronic and thermal Free Energies -2218.156315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6782 -3.1846 3.9303 5.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.6363 -266.2933 -310.4587 -11.8727 31.8319 -8.9550

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