GENERAL INFO

Title: 000239309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl2N2
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: -1494.30426461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6274 2.2582 -1.9720 5.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8029 -103.2197 -111.9618 6.4703 8.9881 -0.5793

JOB |

Energies

Energy Value Units
SCF Done: -1494.30428322 Eh
Zero-point correction 0.231767 Eh
Thermal correction to Energy 0.249003 Eh
Thermal correction to Enthalpy 0.249947 Eh
Thermal correction to Gibbs Free Energy 0.185780 Eh
Sum of electronic and zero-point Energies -1494.072516 Eh
Sum of electronic and thermal Energies -1494.055280 Eh
Sum of electronic and thermal Enthalpies -1494.054336 Eh
Sum of electronic and thermal Free Energies -1494.118503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0986 1.4159 -1.5490 5.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7840 -105.1661 -106.5107 8.8263 1.9453 -0.7310

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