GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome10-ts-c3-c4/3e-pcy3-6ome10-ts-c3-c4-opt 3e_pcy3_6ome10_ts_c3_c4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5733
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: -1824.28552127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4493 5.6958 -2.7016 6.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5194 -211.8839 -237.9275 2.7059 -3.8222 9.0803

JOB |

Energies

Energy Value Units
SCF Done: -1824.28552127 Eh
Zero-point correction 0.669501 Eh
Thermal correction to Energy 0.705728 Eh
Thermal correction to Enthalpy 0.706673 Eh
Thermal correction to Gibbs Free Energy 0.602610 Eh
Sum of electronic and zero-point Energies -1823.616020 Eh
Sum of electronic and thermal Energies -1823.579793 Eh
Sum of electronic and thermal Enthalpies -1823.578849 Eh
Sum of electronic and thermal Free Energies -1823.682912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4493 5.6958 -2.7016 6.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5194 -211.8843 -237.9276 2.7058 -3.8222 9.0803

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