GENERAL INFO

Title: /template-2/int1 2_FFONON
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236918
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: -2297.09019185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6628 -9.3872 2.8837 9.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.5504 -264.9818 -306.0859 3.9011 36.8019 -3.1360

JOB |

Energies

Energy Value Units
SCF Done: -2297.09019185 Eh
Zero-point correction 0.639170 Eh
Thermal correction to Energy 0.699202 Eh
Thermal correction to Enthalpy 0.700320 Eh
Thermal correction to Gibbs Free Energy 0.536321 Eh
Sum of electronic and zero-point Energies -2296.451022 Eh
Sum of electronic and thermal Energies -2296.390990 Eh
Sum of electronic and thermal Enthalpies -2296.389872 Eh
Sum of electronic and thermal Free Energies -2296.553871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6628 -9.3872 2.8837 9.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.5502 -264.9817 -306.0858 3.9011 36.8019 -3.1360

JOB |

Energies

Energy Value Units
SCF Done: -2299.73181792 Eh

Energy Value Units
HF -2299.7318179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3256 -16.5194 4.8966 17.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.7497 -244.5823 -302.9394 6.9096 54.4089 -3.7799

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