GENERAL INFO

Title: /template-3/mono_HFIP int1_BFONON_HFIP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236945
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C47H30F8N6O3Pd
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: -3283.78806615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9730 12.0741 1.4474 12.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.0540 -334.9133 -375.2575 13.4254 -60.9023 18.1990

JOB |

Energies

Energy Value Units
SCF Done: -3283.78806615 Eh
Zero-point correction 0.689038 Eh
Thermal correction to Energy 0.765059 Eh
Thermal correction to Enthalpy 0.766177 Eh
Thermal correction to Gibbs Free Energy 0.564595 Eh
Sum of electronic and zero-point Energies -3283.099028 Eh
Sum of electronic and thermal Energies -3283.023007 Eh
Sum of electronic and thermal Enthalpies -3283.021889 Eh
Sum of electronic and thermal Free Energies -3283.223472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9730 12.0741 1.4474 12.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.0538 -334.9131 -375.2574 13.4253 -60.9023 18.1991

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