GENERAL INFO

Title: 000228666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2O2
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: -1495.99917098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5145 -2.4192 1.1823 4.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2486 -97.5316 -104.3871 -1.1715 -0.8789 -4.0622

JOB |

Energies

Energy Value Units
SCF Done: -1495.99908865 Eh
Zero-point correction 0.205757 Eh
Thermal correction to Energy 0.219998 Eh
Thermal correction to Enthalpy 0.220942 Eh
Thermal correction to Gibbs Free Energy 0.163704 Eh
Sum of electronic and zero-point Energies -1495.793332 Eh
Sum of electronic and thermal Energies -1495.779091 Eh
Sum of electronic and thermal Enthalpies -1495.778147 Eh
Sum of electronic and thermal Free Energies -1495.835385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5426 -2.6533 0.1583 4.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4448 -94.6318 -106.2899 -2.0512 -1.1184 -0.3264

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