GENERAL INFO

Title: 000096106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 2 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: -1660.82370802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4471 -0.0002 0.7033 7.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2570 -116.9462 -113.5243 -0.0267 16.5593 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1660.82370863 Eh
Zero-point correction 0.163434 Eh
Thermal correction to Energy 0.178960 Eh
Thermal correction to Enthalpy 0.179905 Eh
Thermal correction to Gibbs Free Energy 0.117306 Eh
Sum of electronic and zero-point Energies -1660.660275 Eh
Sum of electronic and thermal Energies -1660.644748 Eh
Sum of electronic and thermal Enthalpies -1660.643804 Eh
Sum of electronic and thermal Free Energies -1660.706403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4487 -0.0012 0.6875 7.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6220 -116.9461 -113.5467 -0.0016 -16.7462 -0.0032

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