GENERAL INFO

Title: 000162182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -2045.14075709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8165 -3.3266 0.0007 3.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5308 -108.9876 -127.7666 -12.0310 0.0030 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -2045.14077121 Eh
Zero-point correction 0.151418 Eh
Thermal correction to Energy 0.166992 Eh
Thermal correction to Enthalpy 0.167937 Eh
Thermal correction to Gibbs Free Energy 0.107679 Eh
Sum of electronic and zero-point Energies -2044.989353 Eh
Sum of electronic and thermal Energies -2044.973779 Eh
Sum of electronic and thermal Enthalpies -2044.972835 Eh
Sum of electronic and thermal Free Energies -2045.033093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6674 3.4036 -0.0007 3.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6616 -107.3352 -127.7663 11.7765 -0.0030 -0.0033

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