GENERAL INFO

Title: /3e-pcy3/3e-pcy3-54-cw-ref/3e-pcy3-54-cw-ref-opt 3e-pcy3-54-cw-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4815
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C18H37O3PPd
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: -1401.14049506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5950 1.8754 1.6860 3.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3242 -161.2726 -168.0079 1.6837 -0.3998 -1.5824

JOB |

Energies

Energy Value Units
SCF Done: -1401.14049506 Eh
Zero-point correction 0.521335 Eh
Thermal correction to Energy 0.549312 Eh
Thermal correction to Enthalpy 0.550257 Eh
Thermal correction to Gibbs Free Energy 0.463247 Eh
Sum of electronic and zero-point Energies -1400.619160 Eh
Sum of electronic and thermal Energies -1400.591183 Eh
Sum of electronic and thermal Enthalpies -1400.590239 Eh
Sum of electronic and thermal Free Energies -1400.677248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5951 1.8754 1.6860 3.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3242 -161.2726 -168.0079 1.6837 -0.3998 -1.5824

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