GENERAL INFO

Title: /template-3/int1 21_FBINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236988
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: -2495.26662750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3430 0.3018 -2.1161 2.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.0589 -323.8168 -305.2058 16.1278 -23.1729 4.6277

JOB |

Energies

Energy Value Units
SCF Done: -2495.26662750 Eh
Zero-point correction 0.623483 Eh
Thermal correction to Energy 0.685603 Eh
Thermal correction to Enthalpy 0.686721 Eh
Thermal correction to Gibbs Free Energy 0.519905 Eh
Sum of electronic and zero-point Energies -2494.643145 Eh
Sum of electronic and thermal Energies -2494.581024 Eh
Sum of electronic and thermal Enthalpies -2494.579906 Eh
Sum of electronic and thermal Free Energies -2494.746723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3430 0.3019 -2.1161 2.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.0587 -323.8164 -305.2058 16.1278 -23.1729 4.6276

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