GENERAL INFO

Title: /template-3/ts2/amide-du 43_ts2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237041
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: -3403.15036097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8546 -0.5220 -3.0452 9.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-491.6229 -352.7553 -442.2900 -30.0202 -8.0629 2.8639

JOB |

Energies

Energy Value Units
SCF Done: -3403.15036097 Eh
Zero-point correction 0.848529 Eh
Thermal correction to Energy 0.935376 Eh
Thermal correction to Enthalpy 0.936494 Eh
Thermal correction to Gibbs Free Energy 0.710837 Eh
Sum of electronic and zero-point Energies -3402.301832 Eh
Sum of electronic and thermal Energies -3402.214985 Eh
Sum of electronic and thermal Enthalpies -3402.213867 Eh
Sum of electronic and thermal Free Energies -3402.439524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8546 -0.5220 -3.0452 9.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-491.6228 -352.7551 -442.2900 -30.0203 -8.0629 2.8638

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