GENERAL INFO

Title: /template-3/int1 17_BBONON
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236992
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C44H28F2N6O2Pd
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: -2495.25593676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2422 -8.6272 5.1397 10.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.4136 -271.3447 -323.5725 5.5768 43.5250 -8.1390

JOB |

Energies

Energy Value Units
SCF Done: -2495.25593676 Eh
Zero-point correction 0.623115 Eh
Thermal correction to Energy 0.685348 Eh
Thermal correction to Enthalpy 0.686466 Eh
Thermal correction to Gibbs Free Energy 0.517140 Eh
Sum of electronic and zero-point Energies -2494.632821 Eh
Sum of electronic and thermal Energies -2494.570589 Eh
Sum of electronic and thermal Enthalpies -2494.569471 Eh
Sum of electronic and thermal Free Energies -2494.738796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2422 -8.6273 5.1397 10.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.4141 -271.3452 -323.5726 5.5767 43.5250 -8.1388

JOB |

Energies



Report data Creative Commons License
This HTML file Creative Commons License