GENERAL INFO

Title: /template-1/ts1/c5 ts1_FBIAIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236866
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C46H31N7O5Pd2
Calculation type: Geometry optimization TS
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: -2781.40014720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0703 0.4233 -0.7238 4.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.0675 -373.3078 -340.9479 41.2076 -2.9718 -37.9517

JOB |

Energies

Energy Value Units
SCF Done: -2781.40014720 Eh
Zero-point correction 0.677059 Eh
Thermal correction to Energy 0.745793 Eh
Thermal correction to Enthalpy 0.746911 Eh
Thermal correction to Gibbs Free Energy 0.563206 Eh
Sum of electronic and zero-point Energies -2780.723088 Eh
Sum of electronic and thermal Energies -2780.654354 Eh
Sum of electronic and thermal Enthalpies -2780.653236 Eh
Sum of electronic and thermal Free Energies -2780.836941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0702 0.4233 -0.7237 4.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.0674 -373.3075 -340.9479 41.2076 -2.9716 -37.9517

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