GENERAL INFO

Title: 000286876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185261
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: -2136.21412666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8374 -4.7709 1.7502 5.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8953 -128.1936 -126.4882 -18.9566 0.8451 1.0135

JOB |

Energies

Energy Value Units
SCF Done: -2136.21409682 Eh
Zero-point correction 0.141301 Eh
Thermal correction to Energy 0.158163 Eh
Thermal correction to Enthalpy 0.159107 Eh
Thermal correction to Gibbs Free Energy 0.093073 Eh
Sum of electronic and zero-point Energies -2136.072796 Eh
Sum of electronic and thermal Energies -2136.055934 Eh
Sum of electronic and thermal Enthalpies -2136.054990 Eh
Sum of electronic and thermal Free Energies -2136.121024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9920 -2.6413 4.3088 5.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2177 -127.6888 -127.3551 6.5778 -20.7423 2.3611

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