GENERAL INFO

Title: 000237824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl2O2
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: -1645.85322151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5961 0.7135 -0.0085 5.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9794 -117.2183 -134.8162 -14.9763 -0.0956 0.1819

JOB |

Energies

Energy Value Units
SCF Done: -1645.85321992 Eh
Zero-point correction 0.183806 Eh
Thermal correction to Energy 0.198608 Eh
Thermal correction to Enthalpy 0.199553 Eh
Thermal correction to Gibbs Free Energy 0.140062 Eh
Sum of electronic and zero-point Energies -1645.669414 Eh
Sum of electronic and thermal Energies -1645.654612 Eh
Sum of electronic and thermal Enthalpies -1645.653667 Eh
Sum of electronic and thermal Free Energies -1645.713158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6331 -0.3157 -0.0058 5.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2841 -114.9442 -134.8053 -14.2835 0.3172 -0.4981

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