GENERAL INFO

Title: /template-3/int4 int4_BFINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236960
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: -3403.17354645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8919 -4.5304 -2.5434 5.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.5548 -371.6252 -422.5579 -45.9997 -6.2771 -1.3828

JOB |

Energies

Energy Value Units
SCF Done: -3403.17354645 Eh
Zero-point correction 0.848618 Eh
Thermal correction to Energy 0.936192 Eh
Thermal correction to Enthalpy 0.937310 Eh
Thermal correction to Gibbs Free Energy 0.712436 Eh
Sum of electronic and zero-point Energies -3402.324929 Eh
Sum of electronic and thermal Energies -3402.237355 Eh
Sum of electronic and thermal Enthalpies -3402.236237 Eh
Sum of electronic and thermal Free Energies -3402.461111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8919 -4.5304 -2.5434 5.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.5550 -371.6252 -422.5579 -45.9999 -6.2770 -1.3827

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