GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome02-ts-rxt-c1/3m-cyjohnphos-6ome02-ts-rxt-c1-opt 3m_cyjohnphos_6ome02_ts_rxt_c1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5451
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: -2227.03911302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7614 -5.4012 0.9527 5.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.5039 -274.1432 -266.1177 18.0647 15.0412 -1.1818

JOB |

Energies

Energy Value Units
SCF Done: -2227.03911302 Eh
Zero-point correction 0.708752 Eh
Thermal correction to Energy 0.751624 Eh
Thermal correction to Enthalpy 0.752568 Eh
Thermal correction to Gibbs Free Energy 0.634283 Eh
Sum of electronic and zero-point Energies -2226.330361 Eh
Sum of electronic and thermal Energies -2226.287489 Eh
Sum of electronic and thermal Enthalpies -2226.286545 Eh
Sum of electronic and thermal Free Energies -2226.404830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7614 -5.4011 0.9527 5.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.5041 -274.1433 -266.1177 18.0647 15.0411 -1.1818

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