GENERAL INFO

Title: 000286875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H5Cl3N2O3
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: -2136.22481016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9442 -2.0327 -1.9972 3.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9230 -129.7137 -123.8675 -5.3694 -10.9341 -1.4039

JOB |

Energies

Energy Value Units
SCF Done: -2136.22475299 Eh
Zero-point correction 0.141688 Eh
Thermal correction to Energy 0.158436 Eh
Thermal correction to Enthalpy 0.159381 Eh
Thermal correction to Gibbs Free Energy 0.093703 Eh
Sum of electronic and zero-point Energies -2136.083065 Eh
Sum of electronic and thermal Energies -2136.066317 Eh
Sum of electronic and thermal Enthalpies -2136.065372 Eh
Sum of electronic and thermal Free Energies -2136.131050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8276 0.4311 -2.8935 3.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5405 -125.7665 -127.9947 0.2644 14.0801 4.1129

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