GENERAL INFO

Title: 000236143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16Cl2N2
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: -1495.54988023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5290 -1.9254 -2.4876 5.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9159 -110.2780 -103.8745 4.8786 -6.9883 0.2990

JOB |

Energies

Energy Value Units
SCF Done: -1495.54988045 Eh
Zero-point correction 0.256139 Eh
Thermal correction to Energy 0.273828 Eh
Thermal correction to Enthalpy 0.274772 Eh
Thermal correction to Gibbs Free Energy 0.207945 Eh
Sum of electronic and zero-point Energies -1495.293742 Eh
Sum of electronic and thermal Energies -1495.276053 Eh
Sum of electronic and thermal Enthalpies -1495.275109 Eh
Sum of electronic and thermal Free Energies -1495.341936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6234 -1.1730 2.7674 5.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5501 -109.0852 -104.5249 -4.3410 -6.8067 0.8122

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