GENERAL INFO

Title: /template-2/ts2_t2 ts2_c2_BFINIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236926
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C53H43N7O7Pd2
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: -3204.99193835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6058 -5.0084 -4.9975 7.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.4518 -364.4618 -419.5143 -40.8987 -27.7629 9.9741

JOB |

Energies

Energy Value Units
SCF Done: -3204.99193835 Eh
Zero-point correction 0.864351 Eh
Thermal correction to Energy 0.948894 Eh
Thermal correction to Enthalpy 0.950012 Eh
Thermal correction to Gibbs Free Energy 0.731370 Eh
Sum of electronic and zero-point Energies -3204.127587 Eh
Sum of electronic and thermal Energies -3204.043044 Eh
Sum of electronic and thermal Enthalpies -3204.041926 Eh
Sum of electronic and thermal Free Energies -3204.260568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6058 -5.0085 -4.9975 7.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.4518 -364.4620 -419.5143 -40.8987 -27.7629 9.9741

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