GENERAL INFO

Title: /template-2/int2 int2_BFONIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236892
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: -2859.86445421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5706 1.7864 -1.7488 3.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.0116 -359.8175 -390.0084 -57.6409 57.7822 -8.2831

JOB |

Energies

Energy Value Units
SCF Done: -2859.86445421 Eh
Zero-point correction 0.737715 Eh
Thermal correction to Energy 0.810627 Eh
Thermal correction to Enthalpy 0.811745 Eh
Thermal correction to Gibbs Free Energy 0.620835 Eh
Sum of electronic and zero-point Energies -2859.126739 Eh
Sum of electronic and thermal Energies -2859.053827 Eh
Sum of electronic and thermal Enthalpies -2859.052709 Eh
Sum of electronic and thermal Free Energies -2859.243620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5707 1.7864 -1.7488 3.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.0116 -359.8177 -390.0085 -57.6407 57.7823 -8.2831

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