GENERAL INFO

Title: /3e-pcy3/3e-pcy3-44-ts-t3-p1/3e-pcy3-44-ts-t3-p1-opt 3e-pcy3-44-ts-t3-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4835
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H76O2P2Pd
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: -2755.48994547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5234 2.7518 -2.0563 3.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.6332 -344.9192 -349.1251 3.2875 2.7261 3.4506

JOB |

Energies

Energy Value Units
SCF Done: -2755.48994547 Eh
Zero-point correction 1.112024 Eh
Thermal correction to Energy 1.167985 Eh
Thermal correction to Enthalpy 1.168929 Eh
Thermal correction to Gibbs Free Energy 1.021815 Eh
Sum of electronic and zero-point Energies -2754.377922 Eh
Sum of electronic and thermal Energies -2754.321961 Eh
Sum of electronic and thermal Enthalpies -2754.321016 Eh
Sum of electronic and thermal Free Energies -2754.468130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5234 2.7518 -2.0563 3.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.6328 -344.9191 -349.1250 3.2874 2.7261 3.4506

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