GENERAL INFO

Title: /3e-pcy3/3e-pcy3-48-c-ref/3e-pcy3-48-c-ref-opt 3e-pcy3-48-c-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4827
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: -1324.80404603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4222 -1.8756 3.4129 5.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9312 -163.2703 -162.2112 -4.5846 5.4071 6.1487

JOB |

Energies

Energy Value Units
SCF Done: -1324.80404603 Eh
Zero-point correction 0.496425 Eh
Thermal correction to Energy 0.522469 Eh
Thermal correction to Enthalpy 0.523413 Eh
Thermal correction to Gibbs Free Energy 0.440047 Eh
Sum of electronic and zero-point Energies -1324.307621 Eh
Sum of electronic and thermal Energies -1324.281577 Eh
Sum of electronic and thermal Enthalpies -1324.280633 Eh
Sum of electronic and thermal Free Energies -1324.363999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4221 -1.8756 3.4129 5.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9311 -163.2704 -162.2112 -4.5846 5.4070 6.1488

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