GENERAL INFO

Title: 000006617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1037.83592358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9738 -1.9823 -1.9463 4.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3151 -87.7702 -92.1054 -5.5023 -2.8986 3.8229

JOB |

Energies

Energy Value Units
SCF Done: -1037.83588312 Eh
Zero-point correction 0.234513 Eh
Thermal correction to Energy 0.249266 Eh
Thermal correction to Enthalpy 0.250211 Eh
Thermal correction to Gibbs Free Energy 0.193681 Eh
Sum of electronic and zero-point Energies -1037.601371 Eh
Sum of electronic and thermal Energies -1037.586617 Eh
Sum of electronic and thermal Enthalpies -1037.585673 Eh
Sum of electronic and thermal Free Energies -1037.642203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0748 2.6384 0.3777 4.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2346 -87.4221 -92.9907 -6.5992 -3.4959 3.1858

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