GENERAL INFO

Title: /template-3/int5 int5_FFINIA_QRCF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236955
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C53H41F2N7O7Pd2
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: -3403.19658484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5906 -2.7518 2.3652 8.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-463.3799 -384.6424 -407.5114 44.6395 -1.8120 -13.0446

JOB |

Energies

Energy Value Units
SCF Done: -3403.19658484 Eh
Zero-point correction 0.850329 Eh
Thermal correction to Energy 0.937200 Eh
Thermal correction to Enthalpy 0.938318 Eh
Thermal correction to Gibbs Free Energy 0.714891 Eh
Sum of electronic and zero-point Energies -3402.346256 Eh
Sum of electronic and thermal Energies -3402.259385 Eh
Sum of electronic and thermal Enthalpies -3402.258267 Eh
Sum of electronic and thermal Free Energies -3402.481694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5906 -2.7518 2.3653 8.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-463.3798 -384.6423 -407.5114 44.6395 -1.8120 -13.0446

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