GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn20-ts-t3-t4/3t-tbujohnphos-6cn20-ts-t3-t4-opt 3t_tbujohnphos_6cn20_ts_t3_t4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5341
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H36NO2PPd
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: -1874.48943461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8729 0.9431 1.4336 8.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.4349 -218.2757 -242.6559 -5.7212 -6.4118 1.1881

JOB |

Energies

Energy Value Units
SCF Done: -1874.48943461 Eh
Zero-point correction 0.572677 Eh
Thermal correction to Energy 0.610692 Eh
Thermal correction to Enthalpy 0.611636 Eh
Thermal correction to Gibbs Free Energy 0.504116 Eh
Sum of electronic and zero-point Energies -1873.916758 Eh
Sum of electronic and thermal Energies -1873.878743 Eh
Sum of electronic and thermal Enthalpies -1873.877799 Eh
Sum of electronic and thermal Free Energies -1873.985318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8729 0.9431 1.4337 8.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.4345 -218.2756 -242.6557 -5.7212 -6.4118 1.1882

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