GENERAL INFO

Title: 000026102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1230.33347483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9690 -2.2829 1.6878 2.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0303 -73.6801 -73.3952 -5.3248 -4.6077 0.4574

JOB |

Energies

Energy Value Units
SCF Done: -1230.33349963 Eh
Zero-point correction 0.157235 Eh
Thermal correction to Energy 0.167490 Eh
Thermal correction to Enthalpy 0.168434 Eh
Thermal correction to Gibbs Free Energy 0.120419 Eh
Sum of electronic and zero-point Energies -1230.176265 Eh
Sum of electronic and thermal Energies -1230.166010 Eh
Sum of electronic and thermal Enthalpies -1230.165065 Eh
Sum of electronic and thermal Free Energies -1230.213081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0394 2.3637 1.5273 3.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7359 -71.8681 -71.9442 -3.7532 4.5543 -0.6591

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