GENERAL INFO

Title: 000155255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96189
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: -1307.68774344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6311 -1.7604 -1.1545 2.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9055 -79.4269 -89.6790 8.0957 -13.3861 -0.6490

JOB |

Energies

Energy Value Units
SCF Done: -1307.68770852 Eh
Zero-point correction 0.192261 Eh
Thermal correction to Energy 0.204723 Eh
Thermal correction to Enthalpy 0.205667 Eh
Thermal correction to Gibbs Free Energy 0.149473 Eh
Sum of electronic and zero-point Energies -1307.495448 Eh
Sum of electronic and thermal Energies -1307.482986 Eh
Sum of electronic and thermal Enthalpies -1307.482041 Eh
Sum of electronic and thermal Free Energies -1307.538236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6445 2.0419 -0.4948 2.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2182 -80.2135 -86.0516 2.8115 14.2104 3.6573

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