GENERAL INFO

Title: 000042062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 2
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: -1420.64875906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3686 -0.4903 2.3539 2.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2524 -98.5947 -104.6836 5.6005 -2.2989 -6.0491

JOB |

Energies

Energy Value Units
SCF Done: -1420.64872115 Eh
Zero-point correction 0.187215 Eh
Thermal correction to Energy 0.200245 Eh
Thermal correction to Enthalpy 0.201190 Eh
Thermal correction to Gibbs Free Energy 0.145320 Eh
Sum of electronic and zero-point Energies -1420.461506 Eh
Sum of electronic and thermal Energies -1420.448476 Eh
Sum of electronic and thermal Enthalpies -1420.447532 Eh
Sum of electronic and thermal Free Energies -1420.503401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4876 -0.8754 2.2165 2.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2611 -105.7274 -96.6336 4.4241 4.3694 5.0200

Report data Creative Commons License
This HTML file Creative Commons License