GENERAL INFO

Title: TS1OA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493265
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William: Tantillo, Dean
Formula: C43H39F3O3P2PdS
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: -3391.40146743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5955 1.1896 -4.7886 13.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.1607 -311.1060 -306.0000 -2.6565 -11.7464 0.3588

JOB |

Energies

Energy Value Units
SCF Done: -3391.40146743 Eh
Zero-point correction 0.719926 Eh
Thermal correction to Energy 0.769385 Eh
Thermal correction to Enthalpy 0.770329 Eh
Thermal correction to Gibbs Free Energy 0.630912 Eh
Sum of electronic and zero-point Energies -3390.681542 Eh
Sum of electronic and thermal Energies -3390.632083 Eh
Sum of electronic and thermal Enthalpies -3390.631139 Eh
Sum of electronic and thermal Free Energies -3390.770555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5955 1.1896 -4.7886 13.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.1606 -311.1059 -305.9999 -2.6565 -11.7464 0.3588

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