GENERAL INFO

Title: 000257877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14Cl2N2
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: -1570.42238795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0206 4.4442 0.4129 4.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6727 -115.9499 -112.3053 -1.2178 10.4771 -0.3609

JOB |

Energies

Energy Value Units
SCF Done: -1570.42235847 Eh
Zero-point correction 0.245768 Eh
Thermal correction to Energy 0.263207 Eh
Thermal correction to Enthalpy 0.264151 Eh
Thermal correction to Gibbs Free Energy 0.198340 Eh
Sum of electronic and zero-point Energies -1570.176590 Eh
Sum of electronic and thermal Energies -1570.159152 Eh
Sum of electronic and thermal Enthalpies -1570.158207 Eh
Sum of electronic and thermal Free Energies -1570.224019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0169 4.4640 0.0169 4.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1807 -115.4413 -110.7662 -0.0929 7.2507 -0.0452

Report data Creative Commons License
This HTML file Creative Commons License