GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne02-ts-ecrxt-ec1/3m-cyjohnphos-6cne02-ts-ecrxt-ec1-opt 3m_cyjohnphos_6cne02_ts_ecrxt_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5483
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: -2438.99976843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1423 -5.0876 -0.0976 6.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.5254 -329.4396 -321.7310 -7.7623 0.5646 -25.6750

JOB |

Energies

Energy Value Units
SCF Done: -2438.99976843 Eh
Zero-point correction 0.819410 Eh
Thermal correction to Energy 0.867987 Eh
Thermal correction to Enthalpy 0.868931 Eh
Thermal correction to Gibbs Free Energy 0.738802 Eh
Sum of electronic and zero-point Energies -2438.180358 Eh
Sum of electronic and thermal Energies -2438.131781 Eh
Sum of electronic and thermal Enthalpies -2438.130837 Eh
Sum of electronic and thermal Free Energies -2438.260967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1422 -5.0876 -0.0975 6.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.5253 -329.4395 -321.7311 -7.7623 0.5646 -25.6751

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