GENERAL INFO

Title: 000100933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 Cl 1 O 1
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1237.38653320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2950 -2.2778 1.8058 3.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3397 -120.7828 -135.8969 4.6966 3.1682 4.1791

JOB |

Energies

Energy Value Units
SCF Done: -1237.38638698 Eh
Zero-point correction 0.423216 Eh
Thermal correction to Energy 0.448159 Eh
Thermal correction to Enthalpy 0.449103 Eh
Thermal correction to Gibbs Free Energy 0.363382 Eh
Sum of electronic and zero-point Energies -1236.963171 Eh
Sum of electronic and thermal Energies -1236.938228 Eh
Sum of electronic and thermal Enthalpies -1236.937284 Eh
Sum of electronic and thermal Free Energies -1237.023005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7540 2.3109 -2.3022 3.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5919 -118.8916 -136.3471 -2.0350 -1.5271 1.2821

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