GENERAL INFO

Title: 000298346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl2NO3
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: -1584.82040674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5896 -2.0497 1.4440 5.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1110 -118.5705 -102.7262 8.0973 2.5164 -5.9759

JOB |

Energies

Energy Value Units
SCF Done: -1584.82039971 Eh
Zero-point correction 0.154060 Eh
Thermal correction to Energy 0.168220 Eh
Thermal correction to Enthalpy 0.169165 Eh
Thermal correction to Gibbs Free Energy 0.111050 Eh
Sum of electronic and zero-point Energies -1584.666340 Eh
Sum of electronic and thermal Energies -1584.652179 Eh
Sum of electronic and thermal Enthalpies -1584.651235 Eh
Sum of electronic and thermal Free Energies -1584.709350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4746 0.3656 -2.6819 5.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7879 -112.3518 -107.2812 -8.6453 7.9457 8.8156

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