GENERAL INFO

Title: /template-2/int1 13_FFOAOA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236909
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: -2297.08947119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0486 -7.0006 -2.8976 8.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.0665 -268.3665 -304.8930 10.4533 34.0071 -2.7753

JOB |

Energies

Energy Value Units
SCF Done: -2297.08947119 Eh
Zero-point correction 0.638966 Eh
Thermal correction to Energy 0.699222 Eh
Thermal correction to Enthalpy 0.700340 Eh
Thermal correction to Gibbs Free Energy 0.535588 Eh
Sum of electronic and zero-point Energies -2296.450505 Eh
Sum of electronic and thermal Energies -2296.390249 Eh
Sum of electronic and thermal Enthalpies -2296.389131 Eh
Sum of electronic and thermal Free Energies -2296.553883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0486 -7.0006 -2.8976 8.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.0665 -268.3665 -304.8930 10.4535 34.0070 -2.7754

JOB |

Energies

Energy Value Units
SCF Done: -2299.72905998 Eh

Energy Value Units
HF -2299.72906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6333 -12.2749 -4.8747 13.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-443.1386 -252.9504 -301.7201 14.2862 49.4448 -1.2558

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