GENERAL INFO

Title: 000184342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1347.07354931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0965 -2.6935 1.3668 3.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7962 -147.3425 -143.4905 18.7067 -2.1036 0.5986

JOB |

Energies

Energy Value Units
SCF Done: -1347.07348626 Eh
Zero-point correction 0.371479 Eh
Thermal correction to Energy 0.394405 Eh
Thermal correction to Enthalpy 0.395350 Eh
Thermal correction to Gibbs Free Energy 0.313527 Eh
Sum of electronic and zero-point Energies -1346.702008 Eh
Sum of electronic and thermal Energies -1346.679081 Eh
Sum of electronic and thermal Enthalpies -1346.678137 Eh
Sum of electronic and thermal Free Energies -1346.759960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1828 -2.8133 1.0889 3.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9756 -145.0210 -143.3160 20.1084 -0.5891 -0.2920

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