GENERAL INFO

Title: 000032749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1154.27906428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.8968 -1.0184 3.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3364 -63.4000 -60.6303 0.0000 0.0002 -0.7213

JOB |

Energies

Energy Value Units
SCF Done: -1154.27904883 Eh
Zero-point correction 0.149077 Eh
Thermal correction to Energy 0.157307 Eh
Thermal correction to Enthalpy 0.158251 Eh
Thermal correction to Gibbs Free Energy 0.115361 Eh
Sum of electronic and zero-point Energies -1154.129972 Eh
Sum of electronic and thermal Energies -1154.121742 Eh
Sum of electronic and thermal Enthalpies -1154.120798 Eh
Sum of electronic and thermal Free Energies -1154.163688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.9303 0.9171 3.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3361 -61.8793 -60.5221 0.0000 0.0000 -0.2801

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