GENERAL INFO

Title: 000007411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1189.92134383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8986 1.0396 0.0009 3.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9019 -58.3410 -72.4957 2.2766 0.0024 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -1189.92134572 Eh
Zero-point correction 0.107873 Eh
Thermal correction to Energy 0.116125 Eh
Thermal correction to Enthalpy 0.117069 Eh
Thermal correction to Gibbs Free Energy 0.072854 Eh
Sum of electronic and zero-point Energies -1189.813473 Eh
Sum of electronic and thermal Energies -1189.805221 Eh
Sum of electronic and thermal Enthalpies -1189.804277 Eh
Sum of electronic and thermal Free Energies -1189.848492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9229 -0.0004 0.9695 3.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3699 -72.4959 -58.1848 0.0003 -1.3874 -0.0100

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