GENERAL INFO

Title: 000239312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18Cl2N2
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: -1534.78542511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4403 0.0882 0.6244 6.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1904 -114.8958 -115.2066 -2.1447 3.9349 -3.6036

JOB |

Energies

Energy Value Units
SCF Done: -1534.78541117 Eh
Zero-point correction 0.283345 Eh
Thermal correction to Energy 0.302620 Eh
Thermal correction to Enthalpy 0.303564 Eh
Thermal correction to Gibbs Free Energy 0.232995 Eh
Sum of electronic and zero-point Energies -1534.502066 Eh
Sum of electronic and thermal Energies -1534.482791 Eh
Sum of electronic and thermal Enthalpies -1534.481847 Eh
Sum of electronic and thermal Free Energies -1534.552416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3936 -0.3893 0.9206 6.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9402 -112.4862 -117.3164 -2.1025 2.5095 -2.8026

Report data Creative Commons License
This HTML file Creative Commons License