GENERAL INFO

Title: 000228676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl2O2
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: -1535.25330700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8164 1.7710 1.7909 4.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0332 -107.5302 -107.2910 0.2956 -0.8367 4.7143

JOB |

Energies

Energy Value Units
SCF Done: -1535.25321479 Eh
Zero-point correction 0.233060 Eh
Thermal correction to Energy 0.248878 Eh
Thermal correction to Enthalpy 0.249823 Eh
Thermal correction to Gibbs Free Energy 0.189212 Eh
Sum of electronic and zero-point Energies -1535.020154 Eh
Sum of electronic and thermal Energies -1535.004336 Eh
Sum of electronic and thermal Enthalpies -1535.003392 Eh
Sum of electronic and thermal Free Energies -1535.064003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8504 -2.2652 0.9762 4.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0428 -103.5058 -110.4622 1.1298 0.3740 -3.7900

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