GENERAL INFO

Title: 000220296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl2
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: -1307.69652609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.8040 -3.3556 4.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9227 -83.9369 -87.0131 0.0000 0.0000 7.8110

JOB |

Energies

Energy Value Units
SCF Done: -1307.69652795 Eh
Zero-point correction 0.190751 Eh
Thermal correction to Energy 0.203763 Eh
Thermal correction to Enthalpy 0.204707 Eh
Thermal correction to Gibbs Free Energy 0.149974 Eh
Sum of electronic and zero-point Energies -1307.505777 Eh
Sum of electronic and thermal Energies -1307.492765 Eh
Sum of electronic and thermal Enthalpies -1307.491821 Eh
Sum of electronic and thermal Free Energies -1307.546554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1009 3.0835 4.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9229 -83.6620 -84.6840 0.0000 0.0000 -6.6617

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