GENERAL INFO

Title: 000008368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8766
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: -1189.92428632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.2659 -0.0570 1.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6116 -57.9689 -69.1405 -0.0011 -0.0001 0.0697

JOB |

Energies

Energy Value Units
SCF Done: -1189.92428630 Eh
Zero-point correction 0.106578 Eh
Thermal correction to Energy 0.114449 Eh
Thermal correction to Enthalpy 0.115393 Eh
Thermal correction to Gibbs Free Energy 0.073154 Eh
Sum of electronic and zero-point Energies -1189.817708 Eh
Sum of electronic and thermal Energies -1189.809838 Eh
Sum of electronic and thermal Enthalpies -1189.808893 Eh
Sum of electronic and thermal Free Energies -1189.851132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.2659 0.0573 1.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6116 -57.3545 -69.1405 -0.0002 0.0000 -0.0529

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