GENERAL INFO

Title: /template-2/int3 int3_BFINIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236890
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: -2859.89153161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3225 2.5862 -3.4019 6.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.6605 -350.3271 -381.6336 -70.0040 30.7824 6.8515

JOB |

Energies

Energy Value Units
SCF Done: -2859.89153161 Eh
Zero-point correction 0.738501 Eh
Thermal correction to Energy 0.811475 Eh
Thermal correction to Enthalpy 0.812593 Eh
Thermal correction to Gibbs Free Energy 0.621421 Eh
Sum of electronic and zero-point Energies -2859.153030 Eh
Sum of electronic and thermal Energies -2859.080057 Eh
Sum of electronic and thermal Enthalpies -2859.078939 Eh
Sum of electronic and thermal Free Energies -2859.270111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3225 2.5862 -3.4018 6.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.6605 -350.3272 -381.6337 -70.0039 30.7825 6.8516

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