GENERAL INFO

Title: /3e-pcy3/3e-pcy3-57-koh-ref/3e-pcy3-57-koh-ref-opt 3e-pcy3-57-koh-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4809
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C18H36O3PPdK
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: -2000.23749900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3985 4.1590 -1.2818 5.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1509 -185.8398 -165.2334 9.4738 -18.0469 -6.5377

JOB |

Energies

Energy Value Units
SCF Done: -2000.23749900 Eh
Zero-point correction 0.511004 Eh
Thermal correction to Energy 0.540549 Eh
Thermal correction to Enthalpy 0.541494 Eh
Thermal correction to Gibbs Free Energy 0.450958 Eh
Sum of electronic and zero-point Energies -1999.726495 Eh
Sum of electronic and thermal Energies -1999.696950 Eh
Sum of electronic and thermal Enthalpies -1999.696005 Eh
Sum of electronic and thermal Free Energies -1999.786541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3985 4.1590 -1.2818 5.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1508 -185.8397 -165.2334 9.4738 -18.0469 -6.5376

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