GENERAL INFO

Title: 000066987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 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: -1239.82684664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2421 -2.6746 0.8605 3.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1098 -121.0385 -134.1763 0.0481 1.1594 1.0740

JOB |

Energies

Energy Value Units
SCF Done: -1239.82688501 Eh
Zero-point correction 0.469701 Eh
Thermal correction to Energy 0.495587 Eh
Thermal correction to Enthalpy 0.496532 Eh
Thermal correction to Gibbs Free Energy 0.409020 Eh
Sum of electronic and zero-point Energies -1239.357184 Eh
Sum of electronic and thermal Energies -1239.331298 Eh
Sum of electronic and thermal Enthalpies -1239.330354 Eh
Sum of electronic and thermal Free Energies -1239.417865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1383 -2.7907 0.7478 3.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8369 -121.3969 -134.0344 -0.6316 0.2702 1.2023

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