GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn02-ts-rxt-c1/3m-cyjohnphos-6cn02-ts-rxt-c1-opt 3m_cyjohnphos_6cn02_ts_rxt_c1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5525
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H41BNO4PPd
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: -2204.80119743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8982 -1.6982 1.0278 5.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.9434 -282.6935 -259.6127 -14.5924 14.8894 0.9629

JOB |

Energies

Energy Value Units
SCF Done: -2204.80119743 Eh
Zero-point correction 0.676000 Eh
Thermal correction to Energy 0.718076 Eh
Thermal correction to Enthalpy 0.719020 Eh
Thermal correction to Gibbs Free Energy 0.602248 Eh
Sum of electronic and zero-point Energies -2204.125198 Eh
Sum of electronic and thermal Energies -2204.083122 Eh
Sum of electronic and thermal Enthalpies -2204.082178 Eh
Sum of electronic and thermal Free Energies -2204.198950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8982 -1.6982 1.0279 5.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.9436 -282.6936 -259.6127 -14.5926 14.8894 0.9629

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