GENERAL INFO

Title: /template-3/int6 int6_FFINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236953
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: -3403.17315412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2202 -3.9205 0.1015 10.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-483.3683 -370.9403 -421.0564 -32.9811 21.7017 15.2492

JOB |

Energies

Energy Value Units
SCF Done: -3403.17315412 Eh
Zero-point correction 0.848279 Eh
Thermal correction to Energy 0.935235 Eh
Thermal correction to Enthalpy 0.936353 Eh
Thermal correction to Gibbs Free Energy 0.712161 Eh
Sum of electronic and zero-point Energies -3402.324875 Eh
Sum of electronic and thermal Energies -3402.237919 Eh
Sum of electronic and thermal Enthalpies -3402.236801 Eh
Sum of electronic and thermal Free Energies -3402.460993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2202 -3.9205 0.1015 10.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-483.3680 -370.9404 -421.0564 -32.9812 21.7017 15.2492

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