GENERAL INFO

Title: 000278826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N2
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: -1528.84534006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0613 -1.0727 1.1238 1.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1310 -110.5757 -108.9919 2.0284 -2.3850 -7.3584

JOB |

Energies

Energy Value Units
SCF Done: -1528.84534738 Eh
Zero-point correction 0.176339 Eh
Thermal correction to Energy 0.189757 Eh
Thermal correction to Enthalpy 0.190701 Eh
Thermal correction to Gibbs Free Energy 0.134704 Eh
Sum of electronic and zero-point Energies -1528.669009 Eh
Sum of electronic and thermal Energies -1528.655591 Eh
Sum of electronic and thermal Enthalpies -1528.654646 Eh
Sum of electronic and thermal Free Energies -1528.710644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0601 1.5542 0.0246 1.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0004 -103.0232 -117.1735 -3.7373 -0.0232 0.0485

Report data Creative Commons License
This HTML file Creative Commons License