GENERAL INFO

Title: /template-3/ts2/amide-du 27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237036
Program: Gaussian 16 ES64L-G16RevA.03
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: -3403.15062203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2320 0.1592 -2.9782 5.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.6794 -398.1733 -435.3624 -35.1211 2.2100 -15.0416

JOB |

Energies

Energy Value Units
SCF Done: -3403.15062203 Eh
Zero-point correction 0.849322 Eh
Thermal correction to Energy 0.935491 Eh
Thermal correction to Enthalpy 0.936609 Eh
Thermal correction to Gibbs Free Energy 0.716000 Eh
Sum of electronic and zero-point Energies -3402.301300 Eh
Sum of electronic and thermal Energies -3402.215131 Eh
Sum of electronic and thermal Enthalpies -3402.214013 Eh
Sum of electronic and thermal Free Energies -3402.434622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2320 0.1592 -2.9783 5.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.6792 -398.1727 -435.3622 -35.1213 2.2100 -15.0415

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