GENERAL INFO

Title: 000087305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 O 1
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: -1265.06331127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6806 -2.5521 0.0246 2.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1424 -61.4377 -74.4681 9.6432 -0.1837 0.0641

JOB |

Energies

Energy Value Units
SCF Done: -1265.06334038 Eh
Zero-point correction 0.110210 Eh
Thermal correction to Energy 0.120174 Eh
Thermal correction to Enthalpy 0.121119 Eh
Thermal correction to Gibbs Free Energy 0.074164 Eh
Sum of electronic and zero-point Energies -1264.953130 Eh
Sum of electronic and thermal Energies -1264.943166 Eh
Sum of electronic and thermal Enthalpies -1264.942222 Eh
Sum of electronic and thermal Free Energies -1264.989176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1046 2.6394 -0.0022 2.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5955 -56.8208 -74.4623 -6.0652 0.0058 -0.0050

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