GENERAL INFO

Title: /template-3/int1 20_FBONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236989
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: -2495.26094765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8469 -2.8280 -1.7226 7.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.2218 -299.2504 -305.4749 8.0936 -22.4335 3.7030

JOB |

Energies

Energy Value Units
SCF Done: -2495.26094765 Eh
Zero-point correction 0.623083 Eh
Thermal correction to Energy 0.685400 Eh
Thermal correction to Enthalpy 0.686518 Eh
Thermal correction to Gibbs Free Energy 0.517934 Eh
Sum of electronic and zero-point Energies -2494.637864 Eh
Sum of electronic and thermal Energies -2494.575548 Eh
Sum of electronic and thermal Enthalpies -2494.574430 Eh
Sum of electronic and thermal Free Energies -2494.743014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8469 -2.8280 -1.7226 7.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.2218 -299.2506 -305.4749 8.0937 -22.4336 3.7030

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