GENERAL INFO

Title: 000031935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 4 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: -2390.32951769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6366 -3.3929 1.8126 4.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5125 -112.5187 -124.5659 -3.3832 -4.0002 4.6975

JOB |

Energies

Energy Value Units
SCF Done: -2390.32950705 Eh
Zero-point correction 0.123120 Eh
Thermal correction to Energy 0.138837 Eh
Thermal correction to Enthalpy 0.139781 Eh
Thermal correction to Gibbs Free Energy 0.077863 Eh
Sum of electronic and zero-point Energies -2390.206387 Eh
Sum of electronic and thermal Energies -2390.190670 Eh
Sum of electronic and thermal Enthalpies -2390.189726 Eh
Sum of electronic and thermal Free Energies -2390.251644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8691 -3.2892 -1.7785 4.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3373 -111.2237 -124.4342 4.7929 -4.0251 -4.1190

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