GENERAL INFO

Title: 000166576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 Cl 1 O 2
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: -1310.19626916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7221 -2.0385 -0.8817 5.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8986 -125.8978 -130.5395 2.5301 11.0566 -1.4925

JOB |

Energies

Energy Value Units
SCF Done: -1310.19640166 Eh
Zero-point correction 0.392588 Eh
Thermal correction to Energy 0.412328 Eh
Thermal correction to Enthalpy 0.413272 Eh
Thermal correction to Gibbs Free Energy 0.344800 Eh
Sum of electronic and zero-point Energies -1309.803814 Eh
Sum of electronic and thermal Energies -1309.784074 Eh
Sum of electronic and thermal Enthalpies -1309.783130 Eh
Sum of electronic and thermal Free Energies -1309.851601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8356 -1.7864 0.8121 5.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6061 -125.5391 -130.3935 1.5677 10.7654 0.9163

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