GENERAL INFO

Title: /2g-pcy3/2g-pcy3-75-ts-hc1-hc2 2g-pcy3-75-ts-hc1-hc2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1783
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C38H50BO3PPd
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: -2194.58704005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1230 -4.4505 3.1794 6.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.6824 -294.7556 -278.9982 1.8006 -3.1644 11.3653

JOB |

Energies

Energy Value Units
SCF Done: -2194.58704005 Eh
Zero-point correction 0.787022 Eh
Thermal correction to Energy 0.830113 Eh
Thermal correction to Enthalpy 0.831057 Eh
Thermal correction to Gibbs Free Energy 0.710706 Eh
Sum of electronic and zero-point Energies -2193.800018 Eh
Sum of electronic and thermal Energies -2193.756927 Eh
Sum of electronic and thermal Enthalpies -2193.755983 Eh
Sum of electronic and thermal Free Energies -2193.876334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1231 -4.4505 3.1794 6.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.6830 -294.7555 -278.9982 1.8006 -3.1645 11.3654

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