GENERAL INFO

Title: 000089846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1339.68499032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4707 -4.1713 0.0948 6.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3269 -90.7450 -84.6926 2.9560 -0.1548 0.1305

JOB |

Energies

Energy Value Units
SCF Done: -1339.68493659 Eh
Zero-point correction 0.164693 Eh
Thermal correction to Energy 0.177144 Eh
Thermal correction to Enthalpy 0.178088 Eh
Thermal correction to Gibbs Free Energy 0.126033 Eh
Sum of electronic and zero-point Energies -1339.520243 Eh
Sum of electronic and thermal Energies -1339.507793 Eh
Sum of electronic and thermal Enthalpies -1339.506849 Eh
Sum of electronic and thermal Free Energies -1339.558904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2171 5.2007 -0.0001 6.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2549 -91.4598 -84.6883 -2.2978 0.0012 0.0010

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