GENERAL INFO

Title: 000184872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 Cl 3
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: -2071.48751661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0653 0.7957 -0.0004 4.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0459 -140.2329 -131.0022 0.9484 -0.0025 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -2071.48750774 Eh
Zero-point correction 0.227650 Eh
Thermal correction to Energy 0.245024 Eh
Thermal correction to Enthalpy 0.245968 Eh
Thermal correction to Gibbs Free Energy 0.179492 Eh
Sum of electronic and zero-point Energies -2071.259858 Eh
Sum of electronic and thermal Energies -2071.242483 Eh
Sum of electronic and thermal Enthalpies -2071.241539 Eh
Sum of electronic and thermal Free Energies -2071.308016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0502 -0.8701 0.0004 4.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9701 -140.1387 -131.0027 -0.1909 0.0019 0.0035

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