GENERAL INFO

Title: 000074908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -1304.10046347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1797 -1.4437 -0.0002 1.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9023 -74.5266 -87.3804 -6.2337 -0.0008 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1304.10049168 Eh
Zero-point correction 0.125732 Eh
Thermal correction to Energy 0.135272 Eh
Thermal correction to Enthalpy 0.136217 Eh
Thermal correction to Gibbs Free Energy 0.089953 Eh
Sum of electronic and zero-point Energies -1303.974759 Eh
Sum of electronic and thermal Energies -1303.965219 Eh
Sum of electronic and thermal Enthalpies -1303.964275 Eh
Sum of electronic and thermal Free Energies -1304.010539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9257 1.6179 0.0002 1.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4180 -72.0620 -87.3800 4.6117 0.0007 0.0012

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