GENERAL INFO

Title: 000067341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 2 O 2
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: -1342.62282782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -2.5392 0.0062 2.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3842 -84.5446 -75.8952 -0.0120 0.0949 0.1269

JOB |

Energies

Energy Value Units
SCF Done: -1342.62282790 Eh
Zero-point correction 0.158269 Eh
Thermal correction to Energy 0.171520 Eh
Thermal correction to Enthalpy 0.172464 Eh
Thermal correction to Gibbs Free Energy 0.114495 Eh
Sum of electronic and zero-point Energies -1342.464559 Eh
Sum of electronic and thermal Energies -1342.451308 Eh
Sum of electronic and thermal Enthalpies -1342.450363 Eh
Sum of electronic and thermal Free Energies -1342.508333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -2.5392 0.0101 2.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3843 -85.6958 -75.8944 0.0009 0.0371 0.0011

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