GENERAL INFO

Title: /template-1/int2 int2_FBIAIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236824
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: -2781.41985751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1468 -1.0474 1.3103 5.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.3753 -384.3315 -339.3203 30.2622 3.9810 -43.2219

JOB |

Energies

Energy Value Units
SCF Done: -2781.41985751 Eh
Zero-point correction 0.682765 Eh
Thermal correction to Energy 0.751756 Eh
Thermal correction to Enthalpy 0.752874 Eh
Thermal correction to Gibbs Free Energy 0.569237 Eh
Sum of electronic and zero-point Energies -2780.737092 Eh
Sum of electronic and thermal Energies -2780.668101 Eh
Sum of electronic and thermal Enthalpies -2780.666984 Eh
Sum of electronic and thermal Free Energies -2780.850621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1468 -1.0474 1.3103 5.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.3751 -384.3316 -339.3201 30.2620 3.9808 -43.2220

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