GENERAL INFO

Title: /9h-pme3/9h-pme3-10-ts-c3-c4/9h-pme3-10-ts-c3-c4-opt 9h-pme3-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2793
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C13H19O2PPd
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: -1125.04223455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5681 -3.8519 -0.1203 5.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8077 -123.5790 -116.1456 2.1370 2.1241 3.9194

JOB |

Energies

Energy Value Units
SCF Done: -1125.04223455 Eh
Zero-point correction 0.277428 Eh
Thermal correction to Energy 0.297837 Eh
Thermal correction to Enthalpy 0.298782 Eh
Thermal correction to Gibbs Free Energy 0.228637 Eh
Sum of electronic and zero-point Energies -1124.764807 Eh
Sum of electronic and thermal Energies -1124.744397 Eh
Sum of electronic and thermal Enthalpies -1124.743453 Eh
Sum of electronic and thermal Free Energies -1124.813597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5681 -3.8519 -0.1203 5.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8076 -123.5790 -116.1456 2.1370 2.1241 3.9194

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