GENERAL INFO

Title: 000065122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -2416.66862456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.2027 1.9167 1.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1713 -151.6304 -120.9747 -0.0016 0.0107 -0.1395

JOB |

Energies

Energy Value Units
SCF Done: -2416.66864467 Eh
Zero-point correction 0.200568 Eh
Thermal correction to Energy 0.218007 Eh
Thermal correction to Enthalpy 0.218952 Eh
Thermal correction to Gibbs Free Energy 0.152612 Eh
Sum of electronic and zero-point Energies -2416.468076 Eh
Sum of electronic and thermal Energies -2416.450637 Eh
Sum of electronic and thermal Enthalpies -2416.449693 Eh
Sum of electronic and thermal Free Energies -2416.516033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2698 1.9082 1.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1726 -151.6590 -120.5670 -0.0027 0.0189 0.7675

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