GENERAL INFO

Title: 000289878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10Cl2
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: -1192.31758451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6824 0.2118 -0.9872 3.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4404 -71.3646 -65.4339 -0.5614 1.0206 -2.3659

JOB |

Energies

Energy Value Units
SCF Done: -1192.31759514 Eh
Zero-point correction 0.155174 Eh
Thermal correction to Energy 0.163339 Eh
Thermal correction to Enthalpy 0.164283 Eh
Thermal correction to Gibbs Free Energy 0.121640 Eh
Sum of electronic and zero-point Energies -1192.162421 Eh
Sum of electronic and thermal Energies -1192.154256 Eh
Sum of electronic and thermal Enthalpies -1192.153312 Eh
Sum of electronic and thermal Free Energies -1192.195955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6717 -0.6596 -0.8146 3.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9668 -71.8216 -64.6395 -0.7016 0.0595 -1.1978

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