GENERAL INFO

Title: TS5b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248838
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C34H31F3O3P2PdS
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: -3047.29053173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0494 7.9442 -2.9984 8.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.3457 -294.7571 -269.8710 5.7232 -6.5468 15.0678

JOB |

Energies

Energy Value Units
SCF Done: -3047.29053173 Eh
Zero-point correction 0.572479 Eh
Thermal correction to Energy 0.614165 Eh
Thermal correction to Enthalpy 0.615109 Eh
Thermal correction to Gibbs Free Energy 0.494299 Eh
Sum of electronic and zero-point Energies -3046.718053 Eh
Sum of electronic and thermal Energies -3046.676367 Eh
Sum of electronic and thermal Enthalpies -3046.675422 Eh
Sum of electronic and thermal Free Energies -3046.796233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0494 7.9442 -2.9984 8.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.3456 -294.7571 -269.8710 5.7232 -6.5468 15.0678

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