GENERAL INFO

Title: 000184910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 4
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: -2417.89681650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0060 -0.8867 0.4166 4.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4241 -143.3578 -134.8289 -0.9450 0.2128 -1.6567

JOB |

Energies

Energy Value Units
SCF Done: -2417.89679616 Eh
Zero-point correction 0.222346 Eh
Thermal correction to Energy 0.241225 Eh
Thermal correction to Enthalpy 0.242169 Eh
Thermal correction to Gibbs Free Energy 0.172632 Eh
Sum of electronic and zero-point Energies -2417.674451 Eh
Sum of electronic and thermal Energies -2417.655572 Eh
Sum of electronic and thermal Enthalpies -2417.654627 Eh
Sum of electronic and thermal Free Energies -2417.724164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9972 1.0142 0.0159 4.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9629 -140.2108 -137.7065 2.1755 0.0206 -4.4149

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