GENERAL INFO

Title: 000101026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -920.059008848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7454 2.2486 -0.9082 2.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3618 -73.0093 -71.3255 1.6300 1.1942 -3.6820

JOB |

Energies

Energy Value Units
SCF Done: -920.059036775 Eh
Zero-point correction 0.151635 Eh
Thermal correction to Energy 0.162881 Eh
Thermal correction to Enthalpy 0.163826 Eh
Thermal correction to Gibbs Free Energy 0.113873 Eh
Sum of electronic and zero-point Energies -919.907402 Eh
Sum of electronic and thermal Energies -919.896155 Eh
Sum of electronic and thermal Enthalpies -919.895211 Eh
Sum of electronic and thermal Free Energies -919.945164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7620 -1.9178 1.4644 2.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7874 -73.7762 -69.6151 -1.7201 -0.7504 -3.2075

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