GENERAL INFO

Title: 000076749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -844.927691246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2369 1.4839 0.0000 3.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1594 -61.3219 -69.1098 -0.3013 -0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -844.927716313 Eh
Zero-point correction 0.147829 Eh
Thermal correction to Energy 0.157912 Eh
Thermal correction to Enthalpy 0.158856 Eh
Thermal correction to Gibbs Free Energy 0.111926 Eh
Sum of electronic and zero-point Energies -844.779887 Eh
Sum of electronic and thermal Energies -844.769804 Eh
Sum of electronic and thermal Enthalpies -844.768860 Eh
Sum of electronic and thermal Free Energies -844.815790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3568 1.1866 0.0000 3.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2231 -61.1234 -69.1097 0.8698 -0.0006 0.0001

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