GENERAL INFO

Title: 000213788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Cl2N2
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: -1533.60338286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1743 1.4701 0.4732 7.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5658 -115.1462 -110.4727 0.9795 -7.5236 1.2622

JOB |

Energies

Energy Value Units
SCF Done: -1533.60334955 Eh
Zero-point correction 0.263037 Eh
Thermal correction to Energy 0.280440 Eh
Thermal correction to Enthalpy 0.281384 Eh
Thermal correction to Gibbs Free Energy 0.215485 Eh
Sum of electronic and zero-point Energies -1533.340313 Eh
Sum of electronic and thermal Energies -1533.322910 Eh
Sum of electronic and thermal Enthalpies -1533.321966 Eh
Sum of electronic and thermal Free Energies -1533.387864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2634 0.6987 -0.7796 7.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0444 -110.6536 -115.0321 -6.6826 -2.1613 0.6969

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