GENERAL INFO

Title: /3i-xphos/3i-xphos-33-ts-rxt-ya 3i-xphos-33-ts-rxt-ya-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2396
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H60BO4PPd
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: -2465.83852029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3709 -4.3436 2.1593 7.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.1930 -315.7502 -316.9312 6.2443 -0.3626 -6.7456

JOB |

Energies

Energy Value Units
SCF Done: -2465.83852029 Eh
Zero-point correction 0.923170 Eh
Thermal correction to Energy 0.976386 Eh
Thermal correction to Enthalpy 0.977330 Eh
Thermal correction to Gibbs Free Energy 0.837729 Eh
Sum of electronic and zero-point Energies -2464.915350 Eh
Sum of electronic and thermal Energies -2464.862134 Eh
Sum of electronic and thermal Enthalpies -2464.861190 Eh
Sum of electronic and thermal Free Energies -2465.000791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3709 -4.3436 2.1593 7.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.1927 -315.7504 -316.9313 6.2443 -0.3626 -6.7456

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