GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn17-ts-t2-t3/3m-cyjohnphos-6cn17-ts-t2-t3-opt 3m_cyjohnphos_6cn17_ts_t2_t3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5495
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H43BNO5PPd
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: -2281.12133141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3137 0.1218 1.3481 8.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.8578 -269.0128 -284.9161 1.5058 -2.3923 12.1506

JOB |

Energies

Energy Value Units
SCF Done: -2281.12133141 Eh
Zero-point correction 0.700034 Eh
Thermal correction to Energy 0.745773 Eh
Thermal correction to Enthalpy 0.746717 Eh
Thermal correction to Gibbs Free Energy 0.619298 Eh
Sum of electronic and zero-point Energies -2280.421298 Eh
Sum of electronic and thermal Energies -2280.375559 Eh
Sum of electronic and thermal Enthalpies -2280.374615 Eh
Sum of electronic and thermal Free Energies -2280.502033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3137 0.1218 1.3481 8.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.8579 -269.0128 -284.9161 1.5058 -2.3923 12.1506

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