GENERAL INFO

Title: 000188000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Cl 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: -1612.11983078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8522 1.5030 0.0002 2.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8078 -123.2184 -129.1244 2.8669 0.0002 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1612.11983182 Eh
Zero-point correction 0.237338 Eh
Thermal correction to Energy 0.252459 Eh
Thermal correction to Enthalpy 0.253403 Eh
Thermal correction to Gibbs Free Energy 0.193185 Eh
Sum of electronic and zero-point Energies -1611.882493 Eh
Sum of electronic and thermal Energies -1611.867373 Eh
Sum of electronic and thermal Enthalpies -1611.866429 Eh
Sum of electronic and thermal Free Energies -1611.926647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8654 -1.4866 0.0002 2.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6756 -122.7679 -129.1244 1.6962 -0.0001 0.0010

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