GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome14-ts-t1-t2/3m-cyjohnphos-6ome14-ts-t1-t2-opt 3m_cyjohnphos_6ome14_ts_t1_t2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5427
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H44BO5PPd
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: -2227.04336006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3081 2.6639 -0.4380 2.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.2226 -261.9271 -284.1955 -15.8001 2.2566 2.7315

JOB |

Energies

Energy Value Units
SCF Done: -2227.04336006 Eh
Zero-point correction 0.708132 Eh
Thermal correction to Energy 0.751571 Eh
Thermal correction to Enthalpy 0.752515 Eh
Thermal correction to Gibbs Free Energy 0.631904 Eh
Sum of electronic and zero-point Energies -2226.335228 Eh
Sum of electronic and thermal Energies -2226.291789 Eh
Sum of electronic and thermal Enthalpies -2226.290845 Eh
Sum of electronic and thermal Free Energies -2226.411456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3081 2.6639 -0.4380 2.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.2227 -261.9270 -284.1954 -15.8001 2.2566 2.7315

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