GENERAL INFO

Title: /3e-pcy3/3e-pcy3-55-tw-ref/3e-pcy3-55-tw-ref-opt 3e-pcy3-55-tw-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4813
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: -1401.14169749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4524 -0.9729 2.7155 3.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6757 -168.6249 -163.4485 -0.3438 -2.6836 0.7256

JOB |

Energies

Energy Value Units
SCF Done: -1401.14169749 Eh
Zero-point correction 0.521930 Eh
Thermal correction to Energy 0.549562 Eh
Thermal correction to Enthalpy 0.550506 Eh
Thermal correction to Gibbs Free Energy 0.465448 Eh
Sum of electronic and zero-point Energies -1400.619767 Eh
Sum of electronic and thermal Energies -1400.592135 Eh
Sum of electronic and thermal Enthalpies -1400.591191 Eh
Sum of electronic and thermal Free Energies -1400.676249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4524 -0.9729 2.7154 3.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6757 -168.6249 -163.4485 -0.3439 -2.6836 0.7256

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