GENERAL INFO

Title: 000195045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118780
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: -1308.97368276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2734 1.9575 0.7784 2.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2395 -131.7794 -132.2302 2.7780 -14.3835 -4.8586

JOB |

Energies

Energy Value Units
SCF Done: -1308.97372925 Eh
Zero-point correction 0.361998 Eh
Thermal correction to Energy 0.385145 Eh
Thermal correction to Enthalpy 0.386089 Eh
Thermal correction to Gibbs Free Energy 0.306366 Eh
Sum of electronic and zero-point Energies -1308.611731 Eh
Sum of electronic and thermal Energies -1308.588584 Eh
Sum of electronic and thermal Enthalpies -1308.587640 Eh
Sum of electronic and thermal Free Energies -1308.667364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6866 1.6202 0.7678 2.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1981 -131.0312 -132.0119 -0.9357 -13.0091 -7.9595

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