GENERAL INFO

Title: 000130492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 3 N 1 O 3
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: -2119.02271577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0109 2.8630 -0.0021 4.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7308 -137.7588 -128.4591 -7.6674 0.0087 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -2119.02274116 Eh
Zero-point correction 0.132756 Eh
Thermal correction to Energy 0.148390 Eh
Thermal correction to Enthalpy 0.149335 Eh
Thermal correction to Gibbs Free Energy 0.087933 Eh
Sum of electronic and zero-point Energies -2118.889985 Eh
Sum of electronic and thermal Energies -2118.874351 Eh
Sum of electronic and thermal Enthalpies -2118.873407 Eh
Sum of electronic and thermal Free Energies -2118.934808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6193 3.2247 0.0021 4.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6763 -141.5577 -128.4602 8.5851 0.0082 -0.0068

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