GENERAL INFO

Title: 000042763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1495.53242143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6848 -3.1430 0.4974 5.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1325 -106.8638 -111.6768 -3.8439 -8.1440 -5.9218

JOB |

Energies

Energy Value Units
SCF Done: -1495.53239323 Eh
Zero-point correction 0.256047 Eh
Thermal correction to Energy 0.273764 Eh
Thermal correction to Enthalpy 0.274709 Eh
Thermal correction to Gibbs Free Energy 0.207436 Eh
Sum of electronic and zero-point Energies -1495.276346 Eh
Sum of electronic and thermal Energies -1495.258629 Eh
Sum of electronic and thermal Enthalpies -1495.257685 Eh
Sum of electronic and thermal Free Energies -1495.324957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3502 -4.5104 0.7125 5.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9789 -104.3230 -109.6761 2.4241 -8.5285 3.1794

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