GENERAL INFO

Title: 000040845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 2 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1378.16371815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9211 -2.1474 -0.4521 10.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6604 -81.0091 -79.6557 3.4874 -1.9385 -2.3237

JOB |

Energies

Energy Value Units
SCF Done: -1378.16371673 Eh
Zero-point correction 0.186053 Eh
Thermal correction to Energy 0.199889 Eh
Thermal correction to Enthalpy 0.200833 Eh
Thermal correction to Gibbs Free Energy 0.143848 Eh
Sum of electronic and zero-point Energies -1377.977664 Eh
Sum of electronic and thermal Energies -1377.963828 Eh
Sum of electronic and thermal Enthalpies -1377.962884 Eh
Sum of electronic and thermal Free Energies -1378.019868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1126 -3.0915 0.9402 11.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5129 -78.9071 -80.5168 -7.4601 -1.0046 2.2587

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