GENERAL INFO

Title: 000186141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -1738.46925879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9713 -2.5815 0.7108 3.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0608 -123.9767 -124.7220 -4.0158 6.5319 -5.1214

JOB |

Energies

Energy Value Units
SCF Done: -1738.46924001 Eh
Zero-point correction 0.210139 Eh
Thermal correction to Energy 0.229540 Eh
Thermal correction to Enthalpy 0.230484 Eh
Thermal correction to Gibbs Free Energy 0.159913 Eh
Sum of electronic and zero-point Energies -1738.259101 Eh
Sum of electronic and thermal Energies -1738.239700 Eh
Sum of electronic and thermal Enthalpies -1738.238756 Eh
Sum of electronic and thermal Free Energies -1738.309327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9253 2.5684 0.8676 3.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6293 -125.0346 -124.0980 -4.2517 -7.0746 5.1811

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