GENERAL INFO

Title: /template-1/int1 12_BBIAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236830
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: -2218.64417286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6034 -1.5954 -1.3404 5.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.6697 -277.6116 -298.1887 0.5780 15.8388 6.0314

JOB |

Energies

Energy Value Units
SCF Done: -2218.64417286 Eh
Zero-point correction 0.584624 Eh
Thermal correction to Energy 0.640301 Eh
Thermal correction to Enthalpy 0.641419 Eh
Thermal correction to Gibbs Free Energy 0.487329 Eh
Sum of electronic and zero-point Energies -2218.059549 Eh
Sum of electronic and thermal Energies -2218.003872 Eh
Sum of electronic and thermal Enthalpies -2218.002754 Eh
Sum of electronic and thermal Free Energies -2218.156844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6034 -1.5954 -1.3404 5.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.6692 -277.6114 -298.1887 0.5780 15.8389 6.0313

Report data Creative Commons License
This HTML file Creative Commons License