GENERAL INFO

Title: /template-3/int1 8_BFINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237001
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: -2495.27168505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3771 1.1662 2.0453 2.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.9291 -313.9921 -330.0488 26.9111 5.0398 -3.9328

JOB |

Energies

Energy Value Units
SCF Done: -2495.27168505 Eh
Zero-point correction 0.623613 Eh
Thermal correction to Energy 0.685604 Eh
Thermal correction to Enthalpy 0.686722 Eh
Thermal correction to Gibbs Free Energy 0.519560 Eh
Sum of electronic and zero-point Energies -2494.648072 Eh
Sum of electronic and thermal Energies -2494.586081 Eh
Sum of electronic and thermal Enthalpies -2494.584963 Eh
Sum of electronic and thermal Free Energies -2494.752125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3771 1.1662 2.0453 2.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.9288 -313.9919 -330.0488 26.9111 5.0398 -3.9328

Report data Creative Commons License
This HTML file Creative Commons License