GENERAL INFO

Title: TS6a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248841
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C34H31IOP2Pd
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -2210.67001031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4172 9.7497 -0.0302 9.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.7932 -265.6702 -264.8175 -3.0588 4.0269 -3.6947

JOB |

Energies

Energy Value Units
SCF Done: -2210.67001031 Eh
Zero-point correction 0.553905 Eh
Thermal correction to Energy 0.591349 Eh
Thermal correction to Enthalpy 0.592294 Eh
Thermal correction to Gibbs Free Energy 0.479577 Eh
Sum of electronic and zero-point Energies -2210.116105 Eh
Sum of electronic and thermal Energies -2210.078661 Eh
Sum of electronic and thermal Enthalpies -2210.077717 Eh
Sum of electronic and thermal Free Energies -2210.190433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4172 9.7497 -0.0302 9.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.7932 -265.6702 -264.8176 -3.0588 4.0269 -3.6946

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