GENERAL INFO

Title: /template-3/ts4 ts4_BFINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237015
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C53H41F2N7O7Pd2
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3403.14619510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7879 4.2297 0.4332 7.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.8634 -373.3350 -446.1793 -46.4188 -23.9637 -9.0307

JOB |

Energies

Energy Value Units
SCF Done: -3403.14619510 Eh
Zero-point correction 0.845292 Eh
Thermal correction to Energy 0.909610 Eh
Thermal correction to Enthalpy 0.910554 Eh
Thermal correction to Gibbs Free Energy 0.739663 Eh
Sum of electronic and zero-point Energies -3402.300903 Eh
Sum of electronic and thermal Energies -3402.236585 Eh
Sum of electronic and thermal Enthalpies -3402.235641 Eh
Sum of electronic and thermal Free Energies -3402.406532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7879 4.2297 0.4332 7.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.8636 -373.3352 -446.1794 -46.4188 -23.9636 -9.0307

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