GENERAL INFO

Title: /template-2/int2 int2_BFINIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236891
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H35N7O5Pd2
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: -2859.86722639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8170 -3.7756 -3.7201 6.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-366.2751 -344.9774 -392.9846 -53.9556 -37.9665 8.3374

JOB |

Energies

Energy Value Units
SCF Done: -2859.86722639 Eh
Zero-point correction 0.736682 Eh
Thermal correction to Energy 0.810098 Eh
Thermal correction to Enthalpy 0.811216 Eh
Thermal correction to Gibbs Free Energy 0.617243 Eh
Sum of electronic and zero-point Energies -2859.130545 Eh
Sum of electronic and thermal Energies -2859.057128 Eh
Sum of electronic and thermal Enthalpies -2859.056010 Eh
Sum of electronic and thermal Free Energies -2859.249983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8170 -3.7756 -3.7201 6.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-366.2749 -344.9772 -392.9845 -53.9556 -37.9666 8.3374

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