GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome07-ts-c2-c3/3m-cyjohnphos-6ome07-ts-c2-c3-opt 3m_cyjohnphos_6ome07_ts_c2_c3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5441
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H46BO6PPd
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: -2303.40838029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4783 4.1376 -2.4880 4.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.8926 -283.3011 -281.2096 -5.0535 0.8906 4.2154

JOB |

Energies

Energy Value Units
SCF Done: -2303.40838029 Eh
Zero-point correction 0.736273 Eh
Thermal correction to Energy 0.780640 Eh
Thermal correction to Enthalpy 0.781584 Eh
Thermal correction to Gibbs Free Energy 0.660476 Eh
Sum of electronic and zero-point Energies -2302.672107 Eh
Sum of electronic and thermal Energies -2302.627741 Eh
Sum of electronic and thermal Enthalpies -2302.626796 Eh
Sum of electronic and thermal Free Energies -2302.747904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4783 4.1376 -2.4881 4.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.8922 -283.3011 -281.2094 -5.0535 0.8906 4.2154

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