GENERAL INFO

Title: 000255904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156056
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: -1533.56321061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6780 -0.1241 0.3533 5.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2597 -114.0565 -115.1604 0.4547 -0.3001 2.7561

JOB |

Energies

Energy Value Units
SCF Done: -1533.56318967 Eh
Zero-point correction 0.265159 Eh
Thermal correction to Energy 0.281386 Eh
Thermal correction to Enthalpy 0.282331 Eh
Thermal correction to Gibbs Free Energy 0.219630 Eh
Sum of electronic and zero-point Energies -1533.298031 Eh
Sum of electronic and thermal Energies -1533.281803 Eh
Sum of electronic and thermal Enthalpies -1533.280859 Eh
Sum of electronic and thermal Free Energies -1533.343560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6759 -0.3763 -0.1696 5.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4994 -111.7268 -117.4070 0.5677 1.1169 0.0212

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