GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee07-ts-ec2-ec3/3m-cyjohnphos-6omee07-ts-ec2-ec3-opt 3m_cyjohnphos_6omee07_ts_ec2_ec3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5399
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: -2537.59859064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8543 -2.8389 0.8244 4.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.3689 -310.4756 -315.2526 -2.8963 -10.7458 1.8036

JOB |

Energies

Energy Value Units
SCF Done: -2537.59859064 Eh
Zero-point correction 0.877914 Eh
Thermal correction to Energy 0.929395 Eh
Thermal correction to Enthalpy 0.930339 Eh
Thermal correction to Gibbs Free Energy 0.793566 Eh
Sum of electronic and zero-point Energies -2536.720676 Eh
Sum of electronic and thermal Energies -2536.669196 Eh
Sum of electronic and thermal Enthalpies -2536.668251 Eh
Sum of electronic and thermal Free Energies -2536.805025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8543 -2.8389 0.8243 4.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.3694 -310.4756 -315.2527 -2.8963 -10.7454 1.8034

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