GENERAL INFO

Title: /3a-iprjohnphos/3a-iprjohnphos-20-ts-t3-t4 3a-iprjohnphos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1506
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H33O2PPd
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: -1703.95847434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4361 0.7692 -0.6539 2.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2561 -198.7427 -219.5848 -2.8435 1.5573 -1.9480

JOB |

Energies

Energy Value Units
SCF Done: -1703.95847434 Eh
Zero-point correction 0.519529 Eh
Thermal correction to Energy 0.553376 Eh
Thermal correction to Enthalpy 0.554320 Eh
Thermal correction to Gibbs Free Energy 0.454351 Eh
Sum of electronic and zero-point Energies -1703.438946 Eh
Sum of electronic and thermal Energies -1703.405098 Eh
Sum of electronic and thermal Enthalpies -1703.404154 Eh
Sum of electronic and thermal Free Energies -1703.504123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4361 0.7692 -0.6538 2.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2561 -198.7427 -219.5848 -2.8435 1.5572 -1.9480

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