GENERAL INFO

Title: 000089000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 N 1
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: -1242.78647471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4341 -2.3585 0.0001 4.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0251 -67.5056 -72.2799 -1.6190 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1242.78649451 Eh
Zero-point correction 0.077782 Eh
Thermal correction to Energy 0.086515 Eh
Thermal correction to Enthalpy 0.087459 Eh
Thermal correction to Gibbs Free Energy 0.042880 Eh
Sum of electronic and zero-point Energies -1242.708713 Eh
Sum of electronic and thermal Energies -1242.699980 Eh
Sum of electronic and thermal Enthalpies -1242.699036 Eh
Sum of electronic and thermal Free Energies -1242.743615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5043 -3.3290 0.0001 4.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1903 -70.9173 -72.2803 -6.4425 0.0001 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License