GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome20-ts-t3-t4/3e-pcy3-6ome20-ts-t3-t4-opt 3e_pcy3_6ome20_ts_t3_t4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5713
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H45O3PPd
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: -1824.27384082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2064 0.0658 -3.0679 3.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4544 -234.9136 -225.6755 8.1807 11.9772 -2.5075

JOB |

Energies

Energy Value Units
SCF Done: -1824.27384082 Eh
Zero-point correction 0.668485 Eh
Thermal correction to Energy 0.705112 Eh
Thermal correction to Enthalpy 0.706056 Eh
Thermal correction to Gibbs Free Energy 0.598966 Eh
Sum of electronic and zero-point Energies -1823.605356 Eh
Sum of electronic and thermal Energies -1823.568729 Eh
Sum of electronic and thermal Enthalpies -1823.567785 Eh
Sum of electronic and thermal Free Energies -1823.674875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2064 0.0658 -3.0680 3.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4546 -234.9137 -225.6756 8.1808 11.9771 -2.5075

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