GENERAL INFO

Title: TSGH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305572
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C26H30Cs2Cl2F2IN3OPdZn
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4610.57789672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9775 2.9429 7.8008 10.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.3376 -320.5028 -329.3304 42.7816 67.2056 -32.6619

JOB |

Energies

Energy Value Units
SCF Done: -4610.57789672 Eh
Zero-point correction 0.522545 Eh
Thermal correction to Energy 0.567869 Eh
Thermal correction to Enthalpy 0.568814 Eh
Thermal correction to Gibbs Free Energy 0.432759 Eh
Sum of electronic and zero-point Energies -4610.055352 Eh
Sum of electronic and thermal Energies -4610.010027 Eh
Sum of electronic and thermal Enthalpies -4610.009083 Eh
Sum of electronic and thermal Free Energies -4610.145137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9775 2.9429 7.8008 10.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.3378 -320.5031 -329.3304 42.7817 67.2056 -32.6619

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