GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-07-ts-c2-c3 9c-etjohnphos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/570
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H32BO5PPd
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: -1877.59993537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5913 4.7018 1.0256 5.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2235 -217.3772 -210.6767 -4.1515 0.8511 -11.3573

JOB |

Energies

Energy Value Units
SCF Done: -1877.59993537 Eh
Zero-point correction 0.519960 Eh
Thermal correction to Energy 0.555632 Eh
Thermal correction to Enthalpy 0.556576 Eh
Thermal correction to Gibbs Free Energy 0.452912 Eh
Sum of electronic and zero-point Energies -1877.079975 Eh
Sum of electronic and thermal Energies -1877.044304 Eh
Sum of electronic and thermal Enthalpies -1877.043360 Eh
Sum of electronic and thermal Free Energies -1877.147024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5913 4.7018 1.0256 5.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2235 -217.3773 -210.6768 -4.1515 0.8510 -11.3573

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