GENERAL INFO

Title: /template-3/int1 25_BOAOA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236985
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: -2495.25433563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4666 4.7845 -0.0246 5.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-448.1948 -281.8323 -305.2973 11.4231 -47.5511 2.5731

JOB |

Energies

Energy Value Units
SCF Done: -2495.25433563 Eh
Zero-point correction 0.623140 Eh
Thermal correction to Energy 0.685530 Eh
Thermal correction to Enthalpy 0.686647 Eh
Thermal correction to Gibbs Free Energy 0.516986 Eh
Sum of electronic and zero-point Energies -2494.631196 Eh
Sum of electronic and thermal Energies -2494.568806 Eh
Sum of electronic and thermal Enthalpies -2494.567688 Eh
Sum of electronic and thermal Free Energies -2494.737350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4666 4.7845 -0.0246 5.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-448.1951 -281.8330 -305.2975 11.4229 -47.5511 2.5729

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