GENERAL INFO

Title: /3i-pad3/3i-pad3-20-ts-t3-t4/3i-pad3-20-ts-t3-t4-opt 3i-pad3-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4519
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H55O2PPd
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: -2173.60980141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1891 -0.5722 -0.4951 2.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.8357 -287.5337 -285.2378 -5.5066 6.5334 6.5696

JOB |

Energies

Energy Value Units
SCF Done: -2173.60980141 Eh
Zero-point correction 0.851053 Eh
Thermal correction to Energy 0.889892 Eh
Thermal correction to Enthalpy 0.890836 Eh
Thermal correction to Gibbs Free Energy 0.782725 Eh
Sum of electronic and zero-point Energies -2172.758748 Eh
Sum of electronic and thermal Energies -2172.719909 Eh
Sum of electronic and thermal Enthalpies -2172.718965 Eh
Sum of electronic and thermal Free Energies -2172.827076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1891 -0.5722 -0.4951 2.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.8354 -287.5337 -285.2377 -5.5066 6.5334 6.5696

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