GENERAL INFO

Title: TS3TM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493276
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean
Formula: C32H46B2F3NO9PdS
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: -2849.97033672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7785 -8.9197 -8.6462 12.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.1289 -279.7833 -336.2352 -1.7304 -8.2773 -20.0743

JOB |

Energies

Energy Value Units
SCF Done: -2849.97033672 Eh
Zero-point correction 0.771454 Eh
Thermal correction to Energy 0.821198 Eh
Thermal correction to Enthalpy 0.822142 Eh
Thermal correction to Gibbs Free Energy 0.688308 Eh
Sum of electronic and zero-point Energies -2849.198883 Eh
Sum of electronic and thermal Energies -2849.149139 Eh
Sum of electronic and thermal Enthalpies -2849.148195 Eh
Sum of electronic and thermal Free Energies -2849.282028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7785 -8.9197 -8.6462 12.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.1289 -279.7833 -336.2352 -1.7304 -8.2773 -20.0743

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