GENERAL INFO

Title: TS6b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248836
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C35H31F3O4P2PdS
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: -3160.69943002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5924 8.0934 -1.4475 11.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.6015 -277.8771 -293.7070 -13.6734 2.1328 -5.9267

JOB |

Energies

Energy Value Units
SCF Done: -3160.69943002 Eh
Zero-point correction 0.583016 Eh
Thermal correction to Energy 0.626906 Eh
Thermal correction to Enthalpy 0.627850 Eh
Thermal correction to Gibbs Free Energy 0.501499 Eh
Sum of electronic and zero-point Energies -3160.116414 Eh
Sum of electronic and thermal Energies -3160.072524 Eh
Sum of electronic and thermal Enthalpies -3160.071580 Eh
Sum of electronic and thermal Free Energies -3160.197931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5924 8.0934 -1.4475 11.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.6015 -277.8770 -293.7070 -13.6732 2.1328 -5.9266

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