GENERAL INFO

Title: 000113008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87796
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: -1582.55494027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3512 1.6468 -1.3064 2.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3286 -103.9004 -102.3569 -6.6471 6.1425 -5.3864

JOB |

Energies

Energy Value Units
SCF Done: -1582.55492263 Eh
Zero-point correction 0.120977 Eh
Thermal correction to Energy 0.135522 Eh
Thermal correction to Enthalpy 0.136466 Eh
Thermal correction to Gibbs Free Energy 0.077130 Eh
Sum of electronic and zero-point Energies -1582.433945 Eh
Sum of electronic and thermal Energies -1582.419401 Eh
Sum of electronic and thermal Enthalpies -1582.418457 Eh
Sum of electronic and thermal Free Energies -1582.477793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3388 -1.3905 1.5790 2.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5247 -105.5305 -101.3776 6.9188 -7.4356 -4.5744

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