GENERAL INFO

Title: 000281967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Cl2
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: -1193.46664420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0129 0.2556 -0.6719 3.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6920 -69.0934 -68.3013 0.3228 -1.5612 -0.0865

JOB |

Energies

Energy Value Units
SCF Done: -1193.46657749 Eh
Zero-point correction 0.172299 Eh
Thermal correction to Energy 0.183336 Eh
Thermal correction to Enthalpy 0.184281 Eh
Thermal correction to Gibbs Free Energy 0.135339 Eh
Sum of electronic and zero-point Energies -1193.294278 Eh
Sum of electronic and thermal Energies -1193.283241 Eh
Sum of electronic and thermal Enthalpies -1193.282297 Eh
Sum of electronic and thermal Free Energies -1193.331239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0454 -0.0982 0.5573 3.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5206 -69.0847 -68.1347 0.1958 0.9363 -0.1290

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