GENERAL INFO

Title: /template-2/int1 12_BBOAOA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236910
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: -2297.08729682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8227 -6.0332 -0.6116 6.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.4417 -267.2245 -299.5795 8.6068 44.7241 0.8815

JOB |

Energies

Energy Value Units
SCF Done: -2297.08729682 Eh
Zero-point correction 0.639135 Eh
Thermal correction to Energy 0.699361 Eh
Thermal correction to Enthalpy 0.700479 Eh
Thermal correction to Gibbs Free Energy 0.535823 Eh
Sum of electronic and zero-point Energies -2296.448162 Eh
Sum of electronic and thermal Energies -2296.387936 Eh
Sum of electronic and thermal Enthalpies -2296.386818 Eh
Sum of electronic and thermal Free Energies -2296.551474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8227 -6.0332 -0.6115 6.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.4412 -267.2240 -299.5794 8.6070 44.7241 0.8814

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