GENERAL INFO

Title: /3e-pcy3/3e-pcy3-99-lig/3e-pcy3-99-lig-opt 3e-pcy3-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4777
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C18H33P
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: -1045.48264166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1181 -0.1926 -1.1917 1.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9026 -128.3886 -134.1154 0.0229 -0.0128 -0.4894

JOB |

Energies

Energy Value Units
SCF Done: -1045.48264166 Eh
Zero-point correction 0.469113 Eh
Thermal correction to Energy 0.489038 Eh
Thermal correction to Enthalpy 0.489982 Eh
Thermal correction to Gibbs Free Energy 0.421282 Eh
Sum of electronic and zero-point Energies -1045.013528 Eh
Sum of electronic and thermal Energies -1044.993604 Eh
Sum of electronic and thermal Enthalpies -1044.992660 Eh
Sum of electronic and thermal Free Energies -1045.061360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1181 -0.1926 -1.1917 1.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9026 -128.3886 -134.1153 0.0229 -0.0128 -0.4894

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