GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee18-ts-et2-et3/3m-cyjohnphos-6omee18-ts-et2-et3-opt 3m_cyjohnphos_6omee18_ts_et2_et3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5383
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H56BO6PPd
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: -2537.53604089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0802 4.9767 -1.8842 6.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.4533 -310.8271 -315.8174 3.4699 8.0598 3.2841

JOB |

Energies

Energy Value Units
SCF Done: -2537.53604089 Eh
Zero-point correction 0.875669 Eh
Thermal correction to Energy 0.929053 Eh
Thermal correction to Enthalpy 0.929997 Eh
Thermal correction to Gibbs Free Energy 0.787307 Eh
Sum of electronic and zero-point Energies -2536.660372 Eh
Sum of electronic and thermal Energies -2536.606988 Eh
Sum of electronic and thermal Enthalpies -2536.606044 Eh
Sum of electronic and thermal Free Energies -2536.748733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0801 4.9767 -1.8842 6.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.4536 -310.8273 -315.8177 3.4698 8.0599 3.2841

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