GENERAL INFO

Title: /template-1/int1 9_BBINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236833
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: -2218.64541282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9902 4.0783 -0.1381 6.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.6411 -267.9060 -296.9245 10.8043 -5.0953 -5.1726

JOB |

Energies

Energy Value Units
SCF Done: -2218.64541282 Eh
Zero-point correction 0.584502 Eh
Thermal correction to Energy 0.640229 Eh
Thermal correction to Enthalpy 0.641347 Eh
Thermal correction to Gibbs Free Energy 0.487184 Eh
Sum of electronic and zero-point Energies -2218.060911 Eh
Sum of electronic and thermal Energies -2218.005183 Eh
Sum of electronic and thermal Enthalpies -2218.004065 Eh
Sum of electronic and thermal Free Energies -2218.158229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9902 4.0783 -0.1381 6.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.6410 -267.9058 -296.9245 10.8042 -5.0953 -5.1726

Report data Creative Commons License
This HTML file Creative Commons License