GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne15-ts-et1-et2/3m-cyjohnphos-6cne15-ts-et1-et2-opt 3m_cyjohnphos_6cne15_ts_et1_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5463
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H51BNO4PPd
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: -2438.99675380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0033 2.4705 4.3291 9.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.4570 -318.6832 -307.0566 31.7295 21.8390 -14.2769

JOB |

Energies

Energy Value Units
SCF Done: -2438.99675380 Eh
Zero-point correction 0.818638 Eh
Thermal correction to Energy 0.867714 Eh
Thermal correction to Enthalpy 0.868659 Eh
Thermal correction to Gibbs Free Energy 0.735492 Eh
Sum of electronic and zero-point Energies -2438.178116 Eh
Sum of electronic and thermal Energies -2438.129039 Eh
Sum of electronic and thermal Enthalpies -2438.128095 Eh
Sum of electronic and thermal Free Energies -2438.261262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0033 2.4705 4.3291 9.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.4574 -318.6835 -307.0568 31.7296 21.8391 -14.2770

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