GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-01-rxt/3m-cyjohnphos-01-rxt-opt 3m-cyjohnphos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4315
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H42BO4PPd
Calculation type: Geometry optimization Minimum
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: -2112.75121364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2602 -0.7370 2.1028 4.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.3562 -250.7283 -257.9721 3.4571 3.4398 -2.7593

JOB |

Energies

Energy Value Units
SCF Done: -2112.75121364 Eh
Zero-point correction 0.678768 Eh
Thermal correction to Energy 0.719330 Eh
Thermal correction to Enthalpy 0.720275 Eh
Thermal correction to Gibbs Free Energy 0.605867 Eh
Sum of electronic and zero-point Energies -2112.072445 Eh
Sum of electronic and thermal Energies -2112.031883 Eh
Sum of electronic and thermal Enthalpies -2112.030939 Eh
Sum of electronic and thermal Free Energies -2112.145346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2603 -0.7370 2.1029 4.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.3564 -250.7284 -257.9722 3.4566 3.4396 -2.7592

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