GENERAL INFO

Title: 000113009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 2 N 1 O 4
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: -1582.55526802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0073 -3.0341 -0.3103 5.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9213 -109.5429 -99.1961 -1.3551 -1.4197 1.1359

JOB |

Energies

Energy Value Units
SCF Done: -1582.55530019 Eh
Zero-point correction 0.121245 Eh
Thermal correction to Energy 0.135722 Eh
Thermal correction to Enthalpy 0.136666 Eh
Thermal correction to Gibbs Free Energy 0.077685 Eh
Sum of electronic and zero-point Energies -1582.434055 Eh
Sum of electronic and thermal Energies -1582.419578 Eh
Sum of electronic and thermal Enthalpies -1582.418634 Eh
Sum of electronic and thermal Free Energies -1582.477615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5439 3.7065 -0.0237 5.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4001 -111.7741 -99.1739 0.7462 2.0110 -1.1336

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