GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-17-ts-t2-t3/3k-phjohnphos-17-ts-t2-t3-opt 3k-phjohnphos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4391
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H32BO5PPd
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: -2181.84694489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8046 -0.0308 2.0148 5.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.2407 -260.6539 -245.1361 0.9186 2.4102 8.7351

JOB |

Energies

Energy Value Units
SCF Done: -2181.84694489 Eh
Zero-point correction 0.565901 Eh
Thermal correction to Energy 0.607423 Eh
Thermal correction to Enthalpy 0.608367 Eh
Thermal correction to Gibbs Free Energy 0.489421 Eh
Sum of electronic and zero-point Energies -2181.281044 Eh
Sum of electronic and thermal Energies -2181.239522 Eh
Sum of electronic and thermal Enthalpies -2181.238578 Eh
Sum of electronic and thermal Free Energies -2181.357523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8046 -0.0308 2.0148 5.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.2403 -260.6540 -245.1360 0.9187 2.4103 8.7351

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