GENERAL INFO

Title: 000074424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1382.61313844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0004 -3.7712 3.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3568 -86.0570 -102.6895 -9.0337 -0.0012 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1382.61320934 Eh
Zero-point correction 0.182917 Eh
Thermal correction to Energy 0.195098 Eh
Thermal correction to Enthalpy 0.196042 Eh
Thermal correction to Gibbs Free Energy 0.142969 Eh
Sum of electronic and zero-point Energies -1382.430292 Eh
Sum of electronic and thermal Energies -1382.418111 Eh
Sum of electronic and thermal Enthalpies -1382.417167 Eh
Sum of electronic and thermal Free Energies -1382.470241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0005 -3.7710 3.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5682 -82.8444 -101.0898 -5.9164 -0.0008 0.0024

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