GENERAL INFO

Title: 000088282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 2 N 1
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: -1245.21935709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9478 -1.3862 -0.0392 3.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3784 -65.5937 -76.4338 6.4304 0.0689 -0.0267

JOB |

Energies

Energy Value Units
SCF Done: -1245.21933756 Eh
Zero-point correction 0.123423 Eh
Thermal correction to Energy 0.133617 Eh
Thermal correction to Enthalpy 0.134561 Eh
Thermal correction to Gibbs Free Energy 0.087345 Eh
Sum of electronic and zero-point Energies -1245.095915 Eh
Sum of electronic and thermal Energies -1245.085720 Eh
Sum of electronic and thermal Enthalpies -1245.084776 Eh
Sum of electronic and thermal Free Energies -1245.131993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5607 2.0144 0.0035 3.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6906 -61.9555 -76.4361 -6.1275 0.0020 -0.0009

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