GENERAL INFO

Title: /template-3/ts2/amide-dd 66
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237028
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: -3403.15538133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3048 -4.6701 -4.0029 10.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-497.3996 -365.0834 -427.2004 -56.1933 -13.1591 0.9909

JOB |

Energies

Energy Value Units
SCF Done: -3403.15538133 Eh
Zero-point correction 0.847566 Eh
Thermal correction to Energy 0.934641 Eh
Thermal correction to Enthalpy 0.935759 Eh
Thermal correction to Gibbs Free Energy 0.709797 Eh
Sum of electronic and zero-point Energies -3402.307815 Eh
Sum of electronic and thermal Energies -3402.220741 Eh
Sum of electronic and thermal Enthalpies -3402.219623 Eh
Sum of electronic and thermal Free Energies -3402.445584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3048 -4.6701 -4.0029 10.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-497.3996 -365.0834 -427.2003 -56.1934 -13.1591 0.9908

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