GENERAL INFO

Title: /3i-xphos/3i-xphos-20-ts-t3-t4 3i-xphos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2402
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H59O2PPd
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: -2290.08854677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0516 -0.7865 -0.2728 2.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.4797 -305.0126 -308.1703 -1.0843 0.9593 -7.9211

JOB |

Energies

Energy Value Units
SCF Done: -2290.08854677 Eh
Zero-point correction 0.894471 Eh
Thermal correction to Energy 0.944929 Eh
Thermal correction to Enthalpy 0.945873 Eh
Thermal correction to Gibbs Free Energy 0.810660 Eh
Sum of electronic and zero-point Energies -2289.194075 Eh
Sum of electronic and thermal Energies -2289.143618 Eh
Sum of electronic and thermal Enthalpies -2289.142674 Eh
Sum of electronic and thermal Free Energies -2289.277887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0516 -0.7865 -0.2729 2.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.4796 -305.0125 -308.1703 -1.0844 0.9593 -7.9212

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