GENERAL INFO

Title: 000239303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154059
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: -1533.55747287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9778 -2.1870 -3.7728 7.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9593 -110.4301 -113.1002 1.7333 3.7413 0.7168

JOB |

Energies

Energy Value Units
SCF Done: -1533.55744031 Eh
Zero-point correction 0.258968 Eh
Thermal correction to Energy 0.278105 Eh
Thermal correction to Enthalpy 0.279049 Eh
Thermal correction to Gibbs Free Energy 0.209497 Eh
Sum of electronic and zero-point Energies -1533.298473 Eh
Sum of electronic and thermal Energies -1533.279335 Eh
Sum of electronic and thermal Enthalpies -1533.278391 Eh
Sum of electronic and thermal Free Energies -1533.347943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6620 3.2148 0.1888 7.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5051 -109.7541 -111.8241 0.8457 -0.0194 -1.0298

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