GENERAL INFO

Title: /template-3/int1 1_BFONON
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237008
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: -2495.25667514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2660 -11.0593 -0.0101 11.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.9592 -278.7385 -327.9808 -2.7549 54.5743 4.4657

JOB |

Energies

Energy Value Units
SCF Done: -2495.25667514 Eh
Zero-point correction 0.623152 Eh
Thermal correction to Energy 0.685327 Eh
Thermal correction to Enthalpy 0.686445 Eh
Thermal correction to Gibbs Free Energy 0.516196 Eh
Sum of electronic and zero-point Energies -2494.633523 Eh
Sum of electronic and thermal Energies -2494.571348 Eh
Sum of electronic and thermal Enthalpies -2494.570230 Eh
Sum of electronic and thermal Free Energies -2494.740479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2660 -11.0593 -0.0100 11.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.9592 -278.7385 -327.9808 -2.7547 54.5743 4.4657

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