GENERAL INFO

Title: /template-1/int2 int2_FFIAIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236826
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C46H31N7O5Pd2
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: -2781.41309854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5143 4.1259 6.3674 8.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.4948 -367.4490 -350.8789 -16.3242 27.0630 30.9033

JOB |

Energies

Energy Value Units
SCF Done: -2781.41309854 Eh
Zero-point correction 0.681654 Eh
Thermal correction to Energy 0.750849 Eh
Thermal correction to Enthalpy 0.751967 Eh
Thermal correction to Gibbs Free Energy 0.568476 Eh
Sum of electronic and zero-point Energies -2780.731444 Eh
Sum of electronic and thermal Energies -2780.662249 Eh
Sum of electronic and thermal Enthalpies -2780.661131 Eh
Sum of electronic and thermal Free Energies -2780.844622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5143 4.1260 6.3674 8.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.4946 -367.4489 -350.8788 -16.3241 27.0628 30.9033

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