GENERAL INFO

Title: 000137200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 2 N 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: -1413.45370365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0036 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9208 -90.8266 -97.0084 -13.6751 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1413.45370705 Eh
Zero-point correction 0.135045 Eh
Thermal correction to Energy 0.146451 Eh
Thermal correction to Enthalpy 0.147395 Eh
Thermal correction to Gibbs Free Energy 0.095836 Eh
Sum of electronic and zero-point Energies -1413.318662 Eh
Sum of electronic and thermal Energies -1413.307256 Eh
Sum of electronic and thermal Enthalpies -1413.306312 Eh
Sum of electronic and thermal Free Energies -1413.357871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0036 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1304 -86.6158 -97.0063 -13.4700 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License