GENERAL INFO

Title: /9h-pme3/9h-pme3-11-c4/9h-pme3-11-c4-opt 9h-pme3-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2791
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: -1125.06978728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5906 -3.4207 -2.1191 5.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7392 -121.2804 -117.1287 -2.2703 6.4089 -1.8521

JOB |

Energies

Energy Value Units
SCF Done: -1125.06978728 Eh
Zero-point correction 0.283137 Eh
Thermal correction to Energy 0.303371 Eh
Thermal correction to Enthalpy 0.304315 Eh
Thermal correction to Gibbs Free Energy 0.235192 Eh
Sum of electronic and zero-point Energies -1124.786650 Eh
Sum of electronic and thermal Energies -1124.766416 Eh
Sum of electronic and thermal Enthalpies -1124.765472 Eh
Sum of electronic and thermal Free Energies -1124.834595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5906 -3.4207 -2.1191 5.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7393 -121.2804 -117.1288 -2.2703 6.4089 -1.8521

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