GENERAL INFO

Title: 000083195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 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: -1967.83706507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4307 -0.0001 -0.0001 1.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1798 -114.1421 -120.3723 0.0027 0.0033 -8.2340

JOB |

Energies

Energy Value Units
SCF Done: -1967.83714515 Eh
Zero-point correction 0.115970 Eh
Thermal correction to Energy 0.130172 Eh
Thermal correction to Enthalpy 0.131116 Eh
Thermal correction to Gibbs Free Energy 0.072361 Eh
Sum of electronic and zero-point Energies -1967.721175 Eh
Sum of electronic and thermal Energies -1967.706974 Eh
Sum of electronic and thermal Enthalpies -1967.706029 Eh
Sum of electronic and thermal Free Energies -1967.764784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4301 0.0000 0.0000 1.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2224 -108.8533 -125.6602 -0.0001 0.0001 2.6253

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