GENERAL INFO

Title: 000046405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 Cl 3 N 1 O 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: -1852.49362543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6346 1.4136 0.0002 2.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5356 -88.7072 -94.2457 -5.6372 -0.0008 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1852.49358984 Eh
Zero-point correction 0.078806 Eh
Thermal correction to Energy 0.089866 Eh
Thermal correction to Enthalpy 0.090810 Eh
Thermal correction to Gibbs Free Energy 0.040607 Eh
Sum of electronic and zero-point Energies -1852.414784 Eh
Sum of electronic and thermal Energies -1852.403724 Eh
Sum of electronic and thermal Enthalpies -1852.402780 Eh
Sum of electronic and thermal Free Energies -1852.452983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9672 -0.3660 -0.0002 2.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5061 -87.7832 -94.2450 -3.8228 0.0012 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License