GENERAL INFO

Title: 000041824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1232.66900430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7826 2.3521 -1.4477 3.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1880 -126.7299 -117.1217 -7.3019 -5.2521 -3.7858

JOB |

Energies

Energy Value Units
SCF Done: -1232.66897908 Eh
Zero-point correction 0.338386 Eh
Thermal correction to Energy 0.358136 Eh
Thermal correction to Enthalpy 0.359080 Eh
Thermal correction to Gibbs Free Energy 0.287820 Eh
Sum of electronic and zero-point Energies -1232.330593 Eh
Sum of electronic and thermal Energies -1232.310843 Eh
Sum of electronic and thermal Enthalpies -1232.309899 Eh
Sum of electronic and thermal Free Energies -1232.381159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9849 -2.1684 -1.3252 3.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9866 -123.7788 -117.7138 -6.0552 5.9224 3.9305

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