GENERAL INFO

Title: /template-3/int2 1_FBONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236982
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H33F2N7O5Pd2
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: -3058.03615979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1965 -6.2123 4.5622 7.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-443.3975 -392.1341 -363.2870 45.4142 13.5703 -20.8001

JOB |

Energies

Energy Value Units
SCF Done: -3058.03615979 Eh
Zero-point correction 0.721276 Eh
Thermal correction to Energy 0.796801 Eh
Thermal correction to Enthalpy 0.797919 Eh
Thermal correction to Gibbs Free Energy 0.600871 Eh
Sum of electronic and zero-point Energies -3057.314883 Eh
Sum of electronic and thermal Energies -3057.239359 Eh
Sum of electronic and thermal Enthalpies -3057.238241 Eh
Sum of electronic and thermal Free Energies -3057.435289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1965 -6.2123 4.5622 7.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-443.3972 -392.1339 -363.2868 45.4141 13.5702 -20.8000

Report data Creative Commons License
This HTML file Creative Commons License