GENERAL INFO

Title: /3e-pcy3/3e-pcy3-56-oh-ref/3e-pcy3-56-oh-ref-opt 3e-pcy3-56-oh-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4811
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C18H36O3PPd
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1400.57491992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8717 -0.6829 -7.9140 8.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5587 -182.5245 -204.9912 -1.3330 4.3348 -3.2308

JOB |

Energies

Energy Value Units
SCF Done: -1400.57491992 Eh
Zero-point correction 0.508618 Eh
Thermal correction to Energy 0.536219 Eh
Thermal correction to Enthalpy 0.537163 Eh
Thermal correction to Gibbs Free Energy 0.451779 Eh
Sum of electronic and zero-point Energies -1400.066302 Eh
Sum of electronic and thermal Energies -1400.038701 Eh
Sum of electronic and thermal Enthalpies -1400.037757 Eh
Sum of electronic and thermal Free Energies -1400.123141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8717 -0.6829 -7.9140 8.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5587 -182.5245 -204.9912 -1.3329 4.3348 -3.2308

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