GENERAL INFO

Title: 000081740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -959.305860043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8367 -0.6899 -1.9879 2.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0090 -59.2849 -81.5846 4.0481 -8.1842 0.1857

JOB |

Energies

Energy Value Units
SCF Done: -959.305885122 Eh
Zero-point correction 0.180243 Eh
Thermal correction to Energy 0.192695 Eh
Thermal correction to Enthalpy 0.193639 Eh
Thermal correction to Gibbs Free Energy 0.140472 Eh
Sum of electronic and zero-point Energies -959.125642 Eh
Sum of electronic and thermal Energies -959.113190 Eh
Sum of electronic and thermal Enthalpies -959.112246 Eh
Sum of electronic and thermal Free Energies -959.165413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0918 -0.5258 1.7746 2.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9152 -61.1221 -79.8262 -7.8924 -7.4169 0.4658

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