GENERAL INFO

Title: /3i-xphos/3i-xphos-10-ts-c3-c4 3i-xphos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2412
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: -2290.08479626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3812 2.2069 -4.2969 5.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.0266 -296.8078 -310.7788 -0.1215 2.5449 3.1950

JOB |

Energies

Energy Value Units
SCF Done: -2290.08479626 Eh
Zero-point correction 0.895191 Eh
Thermal correction to Energy 0.945173 Eh
Thermal correction to Enthalpy 0.946117 Eh
Thermal correction to Gibbs Free Energy 0.814273 Eh
Sum of electronic and zero-point Energies -2289.189606 Eh
Sum of electronic and thermal Energies -2289.139623 Eh
Sum of electronic and thermal Enthalpies -2289.138679 Eh
Sum of electronic and thermal Free Energies -2289.270523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3812 2.2069 -4.2969 5.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.0269 -296.8081 -310.7789 -0.1216 2.5447 3.1951

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