GENERAL INFO

Title: 000228665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142203
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: -1496.00469103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2092 2.0138 0.5339 3.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5957 -101.6700 -105.0033 -4.6435 -2.6063 1.7532

JOB |

Energies

Energy Value Units
SCF Done: -1496.00468907 Eh
Zero-point correction 0.204605 Eh
Thermal correction to Energy 0.219481 Eh
Thermal correction to Enthalpy 0.220425 Eh
Thermal correction to Gibbs Free Energy 0.160866 Eh
Sum of electronic and zero-point Energies -1495.800084 Eh
Sum of electronic and thermal Energies -1495.785208 Eh
Sum of electronic and thermal Enthalpies -1495.784264 Eh
Sum of electronic and thermal Free Energies -1495.843823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1017 -2.1480 0.6369 3.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5920 -100.7340 -104.8753 -5.7527 2.8614 -2.0193

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