GENERAL INFO

Title: 000296326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClNO4
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: -1123.18634748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4577 1.0904 0.3594 1.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2596 -85.7971 -85.5255 -17.7067 -6.8047 0.2966

JOB |

Energies

Energy Value Units
SCF Done: -1123.18635172 Eh
Zero-point correction 0.131221 Eh
Thermal correction to Energy 0.144046 Eh
Thermal correction to Enthalpy 0.144990 Eh
Thermal correction to Gibbs Free Energy 0.088257 Eh
Sum of electronic and zero-point Energies -1123.055130 Eh
Sum of electronic and thermal Energies -1123.042306 Eh
Sum of electronic and thermal Enthalpies -1123.041362 Eh
Sum of electronic and thermal Free Energies -1123.098095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5140 1.0725 0.0380 1.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7172 -83.7882 -85.7865 18.1306 -0.0981 0.0197

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