GENERAL INFO

Title: 000032219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19689
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: -2390.33098740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0108 -2.3977 -2.3517 3.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4113 -111.7735 -124.8378 -8.5892 0.2769 7.1119

JOB |

Energies

Energy Value Units
SCF Done: -2390.33094830 Eh
Zero-point correction 0.122529 Eh
Thermal correction to Energy 0.138251 Eh
Thermal correction to Enthalpy 0.139195 Eh
Thermal correction to Gibbs Free Energy 0.077692 Eh
Sum of electronic and zero-point Energies -2390.208420 Eh
Sum of electronic and thermal Energies -2390.192698 Eh
Sum of electronic and thermal Enthalpies -2390.191753 Eh
Sum of electronic and thermal Free Energies -2390.253257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1767 1.9174 -2.6907 3.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3207 -113.9325 -121.6332 -9.3606 0.9284 -9.1343

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