GENERAL INFO

Title: /template-2/int1 3_FBONON
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236917
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C44H30N6O2Pd
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: -2297.04647333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9959 -9.5397 -0.6286 9.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.8566 -259.7270 -299.3341 2.2708 -1.6629 1.6724

JOB |

Energies

Energy Value Units
SCF Done: -2297.08960823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9576 -9.5286 -0.6163 9.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.7049 -259.8054 -299.2507 2.0613 -2.0873 1.7009

JOB |

Energies

Energy Value Units
SCF Done: -2297.08960823 Eh
Zero-point correction 0.639235 Eh
Thermal correction to Energy 0.699257 Eh
Thermal correction to Enthalpy 0.700375 Eh
Thermal correction to Gibbs Free Energy 0.537061 Eh
Sum of electronic and zero-point Energies -2296.450373 Eh
Sum of electronic and thermal Energies -2296.390352 Eh
Sum of electronic and thermal Enthalpies -2296.389234 Eh
Sum of electronic and thermal Free Energies -2296.552547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9576 -9.5287 -0.6163 9.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.7047 -259.8052 -299.2506 2.0613 -2.0872 1.7010

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