GENERAL INFO

Title: 000029038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -997.412365650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3897 -1.3638 1.1658 2.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2796 -78.1325 -88.8055 0.7772 5.8051 -1.4550

JOB |

Energies

Energy Value Units
SCF Done: -997.412341777 Eh
Zero-point correction 0.183916 Eh
Thermal correction to Energy 0.197792 Eh
Thermal correction to Enthalpy 0.198737 Eh
Thermal correction to Gibbs Free Energy 0.142992 Eh
Sum of electronic and zero-point Energies -997.228426 Eh
Sum of electronic and thermal Energies -997.214549 Eh
Sum of electronic and thermal Enthalpies -997.213605 Eh
Sum of electronic and thermal Free Energies -997.269350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5302 1.0171 1.2229 2.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6400 -76.8377 -88.7906 -2.2659 1.9541 -5.6285

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