GENERAL INFO

Title: /9g-pet3/9g-pet3-44-ts-t3-p1 9g-pet3-44-ts-t3-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/307
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H40O2P2Pd
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: -1821.03732162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0350 2.5411 -2.8178 4.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3441 -191.9673 -197.5886 0.8560 -3.8696 2.4993

JOB |

Energies

Energy Value Units
SCF Done: -1821.03732162 Eh
Zero-point correction 0.558977 Eh
Thermal correction to Energy 0.596422 Eh
Thermal correction to Enthalpy 0.597367 Eh
Thermal correction to Gibbs Free Energy 0.489731 Eh
Sum of electronic and zero-point Energies -1820.478344 Eh
Sum of electronic and thermal Energies -1820.440899 Eh
Sum of electronic and thermal Enthalpies -1820.439955 Eh
Sum of electronic and thermal Free Energies -1820.547590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0350 2.5411 -2.8178 4.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3441 -191.9673 -197.5887 0.8560 -3.8696 2.4993

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