GENERAL INFO

Title: 000057258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 5 Cl 7 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: -3867.76090913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9514 -1.7227 0.3805 2.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6546 -176.3245 -172.6150 -7.5825 13.6165 -4.5439

JOB |

Energies

Energy Value Units
SCF Done: -3867.76090876 Eh
Zero-point correction 0.144419 Eh
Thermal correction to Energy 0.167039 Eh
Thermal correction to Enthalpy 0.167983 Eh
Thermal correction to Gibbs Free Energy 0.087482 Eh
Sum of electronic and zero-point Energies -3867.616489 Eh
Sum of electronic and thermal Energies -3867.593870 Eh
Sum of electronic and thermal Enthalpies -3867.592926 Eh
Sum of electronic and thermal Free Energies -3867.673427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0065 1.6881 -0.3940 2.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8159 -175.9865 -172.1352 7.7632 -13.7952 -4.8512

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