GENERAL INFO

Title: TSGH_NoZnCl2Cs2F2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305579
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C26H30IN3OPd
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: -1671.74856731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3170 8.0657 -8.6193 15.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0800 -237.2966 -213.3595 -17.0403 -19.3674 -2.9135

JOB |

Energies

Energy Value Units
SCF Done: -1671.74856731 Eh
Zero-point correction 0.515768 Eh
Thermal correction to Energy 0.546961 Eh
Thermal correction to Enthalpy 0.547905 Eh
Thermal correction to Gibbs Free Energy 0.448335 Eh
Sum of electronic and zero-point Energies -1671.232799 Eh
Sum of electronic and thermal Energies -1671.201607 Eh
Sum of electronic and thermal Enthalpies -1671.200663 Eh
Sum of electronic and thermal Free Energies -1671.300232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3170 8.0657 -8.6193 15.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0800 -237.2966 -213.3595 -17.0403 -19.3673 -2.9135

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