GENERAL INFO

Title: /9h-pme3/9h-pme3-19-t3 9h-pme3-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/263
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C13H19O2PPd
Calculation type: Geometry optimization Minimum
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: -1125.05597922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0953 3.1256 0.4736 4.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7129 -117.8538 -127.9636 -2.3504 -1.1013 -2.0895

JOB |

Energies

Energy Value Units
SCF Done: -1125.05597922 Eh
Zero-point correction 0.282101 Eh
Thermal correction to Energy 0.303469 Eh
Thermal correction to Enthalpy 0.304413 Eh
Thermal correction to Gibbs Free Energy 0.231633 Eh
Sum of electronic and zero-point Energies -1124.773878 Eh
Sum of electronic and thermal Energies -1124.752510 Eh
Sum of electronic and thermal Enthalpies -1124.751566 Eh
Sum of electronic and thermal Free Energies -1124.824347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0953 3.1256 0.4736 4.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7130 -117.8538 -127.9636 -2.3504 -1.1013 -2.0895

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