GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-14-ts-t1-t2/3m-cyjohnphos-14-ts-t1-t2-opt 3m-cyjohnphos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4289
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H42BO4PPd
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: -2112.72796197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2264 1.1190 -0.1204 1.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.5451 -254.8969 -271.9053 -1.4378 -1.5236 5.6775

JOB |

Energies

Energy Value Units
SCF Done: -2112.72796197 Eh
Zero-point correction 0.676801 Eh
Thermal correction to Energy 0.717542 Eh
Thermal correction to Enthalpy 0.718486 Eh
Thermal correction to Gibbs Free Energy 0.603955 Eh
Sum of electronic and zero-point Energies -2112.051161 Eh
Sum of electronic and thermal Energies -2112.010420 Eh
Sum of electronic and thermal Enthalpies -2112.009476 Eh
Sum of electronic and thermal Free Energies -2112.124007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2264 1.1191 -0.1205 1.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.5453 -254.8970 -271.9053 -1.4381 -1.5237 5.6775

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