GENERAL INFO

Title: 000294139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14Cl2O2
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: -1497.18324154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0261 -1.1564 1.1908 1.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1313 -101.5032 -105.1442 0.9593 -5.7293 -1.3096

JOB |

Energies

Energy Value Units
SCF Done: -1497.18316958 Eh
Zero-point correction 0.225296 Eh
Thermal correction to Energy 0.242040 Eh
Thermal correction to Enthalpy 0.242984 Eh
Thermal correction to Gibbs Free Energy 0.178515 Eh
Sum of electronic and zero-point Energies -1496.957874 Eh
Sum of electronic and thermal Energies -1496.941130 Eh
Sum of electronic and thermal Enthalpies -1496.940186 Eh
Sum of electronic and thermal Free Energies -1497.004654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1778 -1.3738 0.7327 1.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2173 -102.0343 -102.5473 -8.0042 -2.4982 -1.4802

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