GENERAL INFO

Title: 000244489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2O2
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: -1417.51348899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3417 2.0643 -0.3055 3.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7020 -86.7778 -91.7170 6.4142 -1.3500 -2.4186

JOB |

Energies

Energy Value Units
SCF Done: -1417.51346921 Eh
Zero-point correction 0.147808 Eh
Thermal correction to Energy 0.160911 Eh
Thermal correction to Enthalpy 0.161855 Eh
Thermal correction to Gibbs Free Energy 0.103898 Eh
Sum of electronic and zero-point Energies -1417.365661 Eh
Sum of electronic and thermal Energies -1417.352558 Eh
Sum of electronic and thermal Enthalpies -1417.351614 Eh
Sum of electronic and thermal Free Energies -1417.409571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4285 -1.8480 -0.5895 3.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2790 -85.4504 -92.0012 -4.4178 -1.6835 1.9292

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