GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-20-ts-t3-t4 9f-pcpr3-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/380
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H25O2PPd
Calculation type: Geometry optimization TS
Method(s): RPBEPBE
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: -1356.74487690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7379 -1.1989 0.2301 2.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6670 -140.1258 -162.1859 -3.0409 7.0387 -3.6488

JOB |

Energies

Energy Value Units
SCF Done: -1356.74487690 Eh
Zero-point correction 0.378896 Eh
Thermal correction to Energy 0.404305 Eh
Thermal correction to Enthalpy 0.405249 Eh
Thermal correction to Gibbs Free Energy 0.322100 Eh
Sum of electronic and zero-point Energies -1356.365981 Eh
Sum of electronic and thermal Energies -1356.340572 Eh
Sum of electronic and thermal Enthalpies -1356.339628 Eh
Sum of electronic and thermal Free Energies -1356.422777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7379 -1.1989 0.2301 2.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6670 -140.1259 -162.1859 -3.0409 7.0387 -3.6488

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