GENERAL INFO

Title: /template-2/int1 23_FFIAOA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236899
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: -2297.09209641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8251 -4.4727 -4.0538 8.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.5562 -288.2742 -290.1921 5.7366 12.8397 7.4319

JOB |

Energies

Energy Value Units
SCF Done: -2297.09209641 Eh
Zero-point correction 0.639017 Eh
Thermal correction to Energy 0.699336 Eh
Thermal correction to Enthalpy 0.700454 Eh
Thermal correction to Gibbs Free Energy 0.534880 Eh
Sum of electronic and zero-point Energies -2296.453079 Eh
Sum of electronic and thermal Energies -2296.392760 Eh
Sum of electronic and thermal Enthalpies -2296.391642 Eh
Sum of electronic and thermal Free Energies -2296.557217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8251 -4.4728 -4.0537 8.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.5565 -288.2743 -290.1922 5.7366 12.8398 7.4320

JOB |

Energies

Energy Value Units
SCF Done: -2299.72780726 Eh

Energy Value Units
HF -2299.7278073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7031 -7.2562 -6.3089 12.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.9988 -279.9895 -280.3849 11.5788 20.0183 14.6229

Report data Creative Commons License
This HTML file Creative Commons License