GENERAL INFO

Title: TS3TM_PPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493277
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William: Tantillo, Dean
Formula: C50H61B2F3NO9PPdS
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: -3884.82270096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6792 15.4431 5.4280 18.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.8732 -449.6737 -381.8800 -20.1919 -5.9889 -19.1487

JOB |

Energies

Energy Value Units
SCF Done: -3884.82270096 Eh
Zero-point correction 1.050069 Eh
Thermal correction to Energy 1.117036 Eh
Thermal correction to Enthalpy 1.117980 Eh
Thermal correction to Gibbs Free Energy 0.945663 Eh
Sum of electronic and zero-point Energies -3883.772632 Eh
Sum of electronic and thermal Energies -3883.705665 Eh
Sum of electronic and thermal Enthalpies -3883.704721 Eh
Sum of electronic and thermal Free Energies -3883.877038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6791 15.4431 5.4280 18.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.8731 -449.6738 -381.8800 -20.1919 -5.9889 -19.1487

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