GENERAL INFO

Title: /template-1/int1 2_FBIAOA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236839
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: -2218.64317281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3257 -3.6241 1.9427 5.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.0952 -271.5653 -281.4973 -15.2569 -20.6282 -11.3513

JOB |

Energies

Energy Value Units
SCF Done: -2218.64317281 Eh
Zero-point correction 0.584747 Eh
Thermal correction to Energy 0.640402 Eh
Thermal correction to Enthalpy 0.641520 Eh
Thermal correction to Gibbs Free Energy 0.486918 Eh
Sum of electronic and zero-point Energies -2218.058425 Eh
Sum of electronic and thermal Energies -2218.002770 Eh
Sum of electronic and thermal Enthalpies -2218.001653 Eh
Sum of electronic and thermal Free Energies -2218.156255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3257 -3.6241 1.9427 5.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.0953 -271.5657 -281.4973 -15.2569 -20.6282 -11.3513

Report data Creative Commons License
This HTML file Creative Commons License