GENERAL INFO

Title: 000067379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1309.00686612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5800 -1.4288 -1.0699 1.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6139 -134.0356 -135.1980 -10.5025 -6.0354 -0.9202

JOB |

Energies

Energy Value Units
SCF Done: -1309.00678409 Eh
Zero-point correction 0.369873 Eh
Thermal correction to Energy 0.389129 Eh
Thermal correction to Enthalpy 0.390073 Eh
Thermal correction to Gibbs Free Energy 0.323907 Eh
Sum of electronic and zero-point Energies -1308.636911 Eh
Sum of electronic and thermal Energies -1308.617655 Eh
Sum of electronic and thermal Enthalpies -1308.616711 Eh
Sum of electronic and thermal Free Energies -1308.682877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5943 -1.1628 -1.3474 1.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2936 -134.1115 -135.2601 -8.4925 -8.4288 -0.6062

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