GENERAL INFO

Title: /template-2/int1 20_BBONON
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236902
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: -2297.08878251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4340 -9.2068 2.9299 9.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.3794 -263.1149 -311.0928 1.1068 41.6940 0.9989

JOB |

Energies

Energy Value Units
SCF Done: -2297.08878251 Eh
Zero-point correction 0.639220 Eh
Thermal correction to Energy 0.699230 Eh
Thermal correction to Enthalpy 0.700348 Eh
Thermal correction to Gibbs Free Energy 0.536370 Eh
Sum of electronic and zero-point Energies -2296.449563 Eh
Sum of electronic and thermal Energies -2296.389553 Eh
Sum of electronic and thermal Enthalpies -2296.388435 Eh
Sum of electronic and thermal Free Energies -2296.552412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4340 -9.2068 2.9299 9.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.3797 -263.1154 -311.0929 1.1067 41.6941 0.9991

JOB |

Energies

Energy Value Units
SCF Done: -2299.72932531 Eh

Energy Value Units
HF -2299.7293253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8529 -16.6408 3.9060 17.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.7377 -240.9370 -311.6358 2.7286 59.4337 2.8284

Report data Creative Commons License
This HTML file Creative Commons License