GENERAL INFO

Title: /template-1/int5 int5_FFIAIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236818
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: -3126.57936193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6155 3.9666 -5.9809 8.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.7407 -390.6775 -372.5796 5.8242 14.3021 -3.8233

JOB |

Energies

Energy Value Units
SCF Done: -3126.57936193 Eh
Zero-point correction 0.811655 Eh
Thermal correction to Energy 0.891857 Eh
Thermal correction to Enthalpy 0.892975 Eh
Thermal correction to Gibbs Free Energy 0.685755 Eh
Sum of electronic and zero-point Energies -3125.767707 Eh
Sum of electronic and thermal Energies -3125.687505 Eh
Sum of electronic and thermal Enthalpies -3125.686387 Eh
Sum of electronic and thermal Free Energies -3125.893607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6155 3.9666 -5.9809 8.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.7409 -390.6777 -372.5796 5.8241 14.3019 -3.8233

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