GENERAL INFO

Title: /template-3/ts2/amide-dd 1_2ts2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237019
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: -3403.15836372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6559 -3.8096 -6.9211 9.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-454.7293 -360.8144 -444.2031 -46.8451 -27.2903 -11.1265

JOB |

Energies

Energy Value Units
SCF Done: -3403.15836372 Eh
Zero-point correction 0.848795 Eh
Thermal correction to Energy 0.935158 Eh
Thermal correction to Enthalpy 0.936276 Eh
Thermal correction to Gibbs Free Energy 0.714448 Eh
Sum of electronic and zero-point Energies -3402.309569 Eh
Sum of electronic and thermal Energies -3402.223206 Eh
Sum of electronic and thermal Enthalpies -3402.222088 Eh
Sum of electronic and thermal Free Energies -3402.443916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6559 -3.8096 -6.9210 9.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-454.7297 -360.8148 -444.2031 -46.8450 -27.2904 -11.1263

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