GENERAL INFO

Title: /template-3/ts2/amide-du 49_ts2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237035
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C53H41F2N7O7Pd2
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: -3403.15684235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2162 -2.8739 -1.2305 7.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-496.8550 -360.5244 -433.1812 -33.8596 13.0545 1.3463

JOB |

Energies

Energy Value Units
SCF Done: -3403.15684235 Eh
Zero-point correction 0.847675 Eh
Thermal correction to Energy 0.934698 Eh
Thermal correction to Enthalpy 0.935816 Eh
Thermal correction to Gibbs Free Energy 0.711833 Eh
Sum of electronic and zero-point Energies -3402.309167 Eh
Sum of electronic and thermal Energies -3402.222144 Eh
Sum of electronic and thermal Enthalpies -3402.221027 Eh
Sum of electronic and thermal Free Energies -3402.445009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2162 -2.8739 -1.2306 7.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-496.8549 -360.5242 -433.1811 -33.8596 13.0544 1.3463

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