GENERAL INFO

Title: 000096594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1493.41682657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0937 0.0005 1.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6944 -112.6538 -107.9642 0.0001 0.0004 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1493.41682657 Eh
Zero-point correction 0.147064 Eh
Thermal correction to Energy 0.159438 Eh
Thermal correction to Enthalpy 0.160382 Eh
Thermal correction to Gibbs Free Energy 0.107367 Eh
Sum of electronic and zero-point Energies -1493.269763 Eh
Sum of electronic and thermal Energies -1493.257389 Eh
Sum of electronic and thermal Enthalpies -1493.256445 Eh
Sum of electronic and thermal Free Energies -1493.309459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0937 0.0005 1.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6943 -113.4365 -107.9642 0.0000 -0.0004 0.0015

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