GENERAL INFO

Title: /template-3/int7 int7_FFINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236951
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: -3403.20488822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5305 -1.4924 0.5646 2.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-368.3436 -377.2585 -418.8151 -9.9027 25.7169 12.7064

JOB |

Energies

Energy Value Units
SCF Done: -3403.20488822 Eh
Zero-point correction 0.849351 Eh
Thermal correction to Energy 0.936951 Eh
Thermal correction to Enthalpy 0.938069 Eh
Thermal correction to Gibbs Free Energy 0.709922 Eh
Sum of electronic and zero-point Energies -3402.355537 Eh
Sum of electronic and thermal Energies -3402.267937 Eh
Sum of electronic and thermal Enthalpies -3402.266819 Eh
Sum of electronic and thermal Free Energies -3402.494966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5304 -1.4924 0.5645 2.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-368.3438 -377.2583 -418.8151 -9.9027 25.7169 12.7064

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