GENERAL INFO

Title: 000030533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4 N 2 O 1
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: -2484.59198235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5082 -0.0800 -0.8890 1.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5205 -138.7252 -130.9315 -1.7714 -10.9590 1.1498

JOB |

Energies

Energy Value Units
SCF Done: -2484.59197928 Eh
Zero-point correction 0.152776 Eh
Thermal correction to Energy 0.169756 Eh
Thermal correction to Enthalpy 0.170700 Eh
Thermal correction to Gibbs Free Energy 0.104957 Eh
Sum of electronic and zero-point Energies -2484.439203 Eh
Sum of electronic and thermal Energies -2484.422223 Eh
Sum of electronic and thermal Enthalpies -2484.421279 Eh
Sum of electronic and thermal Free Energies -2484.487022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4288 0.9329 -0.0346 1.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2966 -129.1763 -138.8711 -8.8897 -0.0320 -0.0076

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