GENERAL INFO

Title: 000133274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 Cl 4 N 2 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: -2596.80323918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7086 -2.5679 -1.7753 4.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1588 -147.8280 -145.8335 7.7491 0.1525 -0.2741

JOB |

Energies

Energy Value Units
SCF Done: -2596.80322677 Eh
Zero-point correction 0.155066 Eh
Thermal correction to Energy 0.174239 Eh
Thermal correction to Enthalpy 0.175184 Eh
Thermal correction to Gibbs Free Energy 0.103490 Eh
Sum of electronic and zero-point Energies -2596.648161 Eh
Sum of electronic and thermal Energies -2596.628987 Eh
Sum of electronic and thermal Enthalpies -2596.628043 Eh
Sum of electronic and thermal Free Energies -2596.699737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7014 2.1333 -2.2882 4.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9935 -150.3368 -145.6505 9.8123 -1.0018 0.9270

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