GENERAL INFO

Title: 000291316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181961
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: -1535.22204027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5613 0.4845 -2.2603 3.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7056 -110.9443 -110.5532 -13.8984 4.0263 4.4242

JOB |

Energies

Energy Value Units
SCF Done: -1535.22201428 Eh
Zero-point correction 0.232075 Eh
Thermal correction to Energy 0.248942 Eh
Thermal correction to Enthalpy 0.249886 Eh
Thermal correction to Gibbs Free Energy 0.184024 Eh
Sum of electronic and zero-point Energies -1534.989939 Eh
Sum of electronic and thermal Energies -1534.973073 Eh
Sum of electronic and thermal Enthalpies -1534.972129 Eh
Sum of electronic and thermal Free Energies -1535.037991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6087 1.2801 -1.8604 3.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8685 -105.6158 -112.8949 -7.6864 -10.4151 -0.6547

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