GENERAL INFO

Title: /template-3/int5 int5_BFINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236958
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C53H41F2N7O7Pd2
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: -3403.19765329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9593 1.6682 -6.0819 9.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-434.0269 -380.3363 -441.3181 -50.9902 18.6864 5.7927

JOB |

Energies

Energy Value Units
SCF Done: -3403.19765329 Eh
Zero-point correction 0.851394 Eh
Thermal correction to Energy 0.937544 Eh
Thermal correction to Enthalpy 0.938662 Eh
Thermal correction to Gibbs Free Energy 0.717929 Eh
Sum of electronic and zero-point Energies -3402.346259 Eh
Sum of electronic and thermal Energies -3402.260110 Eh
Sum of electronic and thermal Enthalpies -3402.258992 Eh
Sum of electronic and thermal Free Energies -3402.479724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9593 1.6681 -6.0818 9.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-434.0259 -380.3356 -441.3180 -50.9901 18.6862 5.7928

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