GENERAL INFO

Title: TSDE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305569
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: -4610.56864086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6675 3.6831 8.4216 11.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.8103 -361.4531 -322.2110 -27.1366 -48.2034 -39.4889

JOB |

Energies

Energy Value Units
SCF Done: -4610.56864086 Eh
Zero-point correction 0.521781 Eh
Thermal correction to Energy 0.567437 Eh
Thermal correction to Enthalpy 0.568381 Eh
Thermal correction to Gibbs Free Energy 0.432173 Eh
Sum of electronic and zero-point Energies -4610.046860 Eh
Sum of electronic and thermal Energies -4610.001204 Eh
Sum of electronic and thermal Enthalpies -4610.000259 Eh
Sum of electronic and thermal Free Energies -4610.136468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6675 3.6831 8.4216 11.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.8103 -361.4532 -322.2110 -27.1366 -48.2034 -39.4889

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