GENERAL INFO

Title: 000036661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -918.861215153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4897 -1.5321 -0.7115 2.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4830 -73.9248 -67.7430 9.8517 1.1733 -3.6085

JOB |

Energies

Energy Value Units
SCF Done: -918.861223047 Eh
Zero-point correction 0.128862 Eh
Thermal correction to Energy 0.139341 Eh
Thermal correction to Enthalpy 0.140286 Eh
Thermal correction to Gibbs Free Energy 0.091222 Eh
Sum of electronic and zero-point Energies -918.732361 Eh
Sum of electronic and thermal Energies -918.721882 Eh
Sum of electronic and thermal Enthalpies -918.720937 Eh
Sum of electronic and thermal Free Energies -918.770001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5427 1.4018 -0.8534 2.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6281 -71.2514 -70.4765 9.0895 -4.1270 5.4912

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