GENERAL INFO

Title: 000080530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1307.69613748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0037 -4.0041 4.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9128 -77.3527 -91.2393 2.7256 0.0019 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -1307.69612666 Eh
Zero-point correction 0.190871 Eh
Thermal correction to Energy 0.203858 Eh
Thermal correction to Enthalpy 0.204802 Eh
Thermal correction to Gibbs Free Energy 0.150180 Eh
Sum of electronic and zero-point Energies -1307.505256 Eh
Sum of electronic and thermal Energies -1307.492269 Eh
Sum of electronic and thermal Enthalpies -1307.491325 Eh
Sum of electronic and thermal Free Energies -1307.545946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0014 -4.0042 4.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0150 -77.2514 -89.2845 2.3949 -0.0006 0.0014

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