GENERAL INFO

Title: 000228514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2O
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: -1381.59970600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3430 0.9264 -0.0934 3.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0803 -89.4084 -90.1917 4.7414 -2.5603 -1.2958

JOB |

Energies

Energy Value Units
SCF Done: -1381.59967505 Eh
Zero-point correction 0.170739 Eh
Thermal correction to Energy 0.184314 Eh
Thermal correction to Enthalpy 0.185258 Eh
Thermal correction to Gibbs Free Energy 0.128914 Eh
Sum of electronic and zero-point Energies -1381.428936 Eh
Sum of electronic and thermal Energies -1381.415361 Eh
Sum of electronic and thermal Enthalpies -1381.414417 Eh
Sum of electronic and thermal Free Energies -1381.470761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4270 0.4269 -0.3398 3.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0589 -87.3042 -90.9444 -4.9946 -0.6231 0.9218

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