GENERAL INFO

Title: /3e-pcy3/3e-pcy3-49-t-ref/3e-pcy3-49-t-ref-opt 3e-pcy3-49-t-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4825
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C18H35O2PPd
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: -1324.82268214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7088 0.2828 -4.8942 5.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4779 -154.2401 -168.4614 -7.4148 1.9406 1.7392

JOB |

Energies

Energy Value Units
SCF Done: -1324.82268214 Eh
Zero-point correction 0.497175 Eh
Thermal correction to Energy 0.522879 Eh
Thermal correction to Enthalpy 0.523823 Eh
Thermal correction to Gibbs Free Energy 0.442260 Eh
Sum of electronic and zero-point Energies -1324.325507 Eh
Sum of electronic and thermal Energies -1324.299803 Eh
Sum of electronic and thermal Enthalpies -1324.298859 Eh
Sum of electronic and thermal Free Energies -1324.380423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7088 0.2828 -4.8942 5.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4779 -154.2401 -168.4614 -7.4148 1.9406 1.7392

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