GENERAL INFO

Title: 000083343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 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: -1123.18541981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1031 -2.6643 -0.6054 4.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4376 -86.4775 -86.1292 11.6937 2.3506 -0.8786

JOB |

Energies

Energy Value Units
SCF Done: -1123.18541363 Eh
Zero-point correction 0.131051 Eh
Thermal correction to Energy 0.144141 Eh
Thermal correction to Enthalpy 0.145085 Eh
Thermal correction to Gibbs Free Energy 0.089179 Eh
Sum of electronic and zero-point Energies -1123.054363 Eh
Sum of electronic and thermal Energies -1123.041273 Eh
Sum of electronic and thermal Enthalpies -1123.040329 Eh
Sum of electronic and thermal Free Energies -1123.096234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0672 -2.7701 -0.2916 4.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7202 -84.7885 -86.1677 12.2761 1.8262 -1.2540

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