GENERAL INFO

Title: /3a-iprjohnphos/3a-iprjohnphos-04-ts-c1-c2 3a-iprjohnphos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1538
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H34BO4PPd
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: -1879.70827485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5537 -4.9822 1.2018 5.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3989 -228.5671 -227.2911 0.9659 4.6507 -3.2459

JOB |

Energies

Energy Value Units
SCF Done: -1879.70827485 Eh
Zero-point correction 0.547871 Eh
Thermal correction to Energy 0.584685 Eh
Thermal correction to Enthalpy 0.585630 Eh
Thermal correction to Gibbs Free Energy 0.481231 Eh
Sum of electronic and zero-point Energies -1879.160404 Eh
Sum of electronic and thermal Energies -1879.123589 Eh
Sum of electronic and thermal Enthalpies -1879.122645 Eh
Sum of electronic and thermal Free Energies -1879.227044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5536 -4.9822 1.2018 5.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3990 -228.5671 -227.2912 0.9657 4.6510 -3.2459

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