GENERAL INFO

Title: /9h-pme3/9h-pme3-09-c3/9h-pme3-09-c3-opt 9h-pme3-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2795
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: -1125.08725367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9474 4.7090 0.1779 5.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3051 -123.8259 -117.3766 7.2628 4.0592 0.9828

JOB |

Energies

Energy Value Units
SCF Done: -1125.08725367 Eh
Zero-point correction 0.281737 Eh
Thermal correction to Energy 0.302447 Eh
Thermal correction to Enthalpy 0.303391 Eh
Thermal correction to Gibbs Free Energy 0.231892 Eh
Sum of electronic and zero-point Energies -1124.805517 Eh
Sum of electronic and thermal Energies -1124.784807 Eh
Sum of electronic and thermal Enthalpies -1124.783862 Eh
Sum of electronic and thermal Free Energies -1124.855362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9473 4.7090 0.1779 5.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3050 -123.8259 -117.3766 7.2628 4.0592 0.9828

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