GENERAL INFO

Title: 000136551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69511
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: -959.315757848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2440 0.0859 1.5563 1.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4579 -71.9953 -78.9383 -7.2743 -8.7866 1.6139

JOB |

Energies

Energy Value Units
SCF Done: -959.315753907 Eh
Zero-point correction 0.179858 Eh
Thermal correction to Energy 0.192521 Eh
Thermal correction to Enthalpy 0.193465 Eh
Thermal correction to Gibbs Free Energy 0.139957 Eh
Sum of electronic and zero-point Energies -959.135896 Eh
Sum of electronic and thermal Energies -959.123233 Eh
Sum of electronic and thermal Enthalpies -959.122289 Eh
Sum of electronic and thermal Free Energies -959.175797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2481 -0.1390 1.5494 1.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2634 -71.4299 -79.0525 -6.4910 9.1844 -1.8156

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