GENERAL INFO

Title: /template-1/int4 int4_FBIAIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236819
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C51H39N7O7Pd2
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: -3126.55055841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2238 -1.7863 -1.0407 3.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.8855 -418.1570 -376.6047 7.1015 5.8295 -31.3138

JOB |

Energies

Energy Value Units
SCF Done: -3126.55055841 Eh
Zero-point correction 0.809577 Eh
Thermal correction to Energy 0.890586 Eh
Thermal correction to Enthalpy 0.891704 Eh
Thermal correction to Gibbs Free Energy 0.682920 Eh
Sum of electronic and zero-point Energies -3125.740981 Eh
Sum of electronic and thermal Energies -3125.659973 Eh
Sum of electronic and thermal Enthalpies -3125.658855 Eh
Sum of electronic and thermal Free Energies -3125.867639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2238 -1.7863 -1.0407 3.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.8855 -418.1569 -376.6047 7.1016 5.8296 -31.3140

JOB |

Energies

Energy Value Units
SCF Done: -3130.06628871 Eh

Energy Value Units
HF -3130.0662887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2096 -2.1776 -2.7012 4.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-462.8001 -425.1564 -362.7441 7.3177 5.2525 -48.7707

Report data Creative Commons License
This HTML file Creative Commons License