GENERAL INFO

Title: 000275853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Cl2
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: -1344.53841069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9130 0.8096 -1.8104 2.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4148 -89.1200 -89.6311 -0.7341 -6.2490 5.2185

JOB |

Energies

Energy Value Units
SCF Done: -1344.53834743 Eh
Zero-point correction 0.178529 Eh
Thermal correction to Energy 0.188900 Eh
Thermal correction to Enthalpy 0.189844 Eh
Thermal correction to Gibbs Free Energy 0.141644 Eh
Sum of electronic and zero-point Energies -1344.359818 Eh
Sum of electronic and thermal Energies -1344.349447 Eh
Sum of electronic and thermal Enthalpies -1344.348503 Eh
Sum of electronic and thermal Free Energies -1344.396703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9079 -1.2922 1.5103 2.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3147 -90.8702 -86.6302 -0.0471 4.7759 4.9173

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