GENERAL INFO

Title: 000264345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6ClNO4
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: -1161.26111825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5893 -0.5217 0.0531 0.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6196 -90.9506 -92.4963 -5.1848 0.6782 -0.4433

JOB |

Energies

Energy Value Units
SCF Done: -1161.26112863 Eh
Zero-point correction 0.136708 Eh
Thermal correction to Energy 0.150149 Eh
Thermal correction to Enthalpy 0.151093 Eh
Thermal correction to Gibbs Free Energy 0.095580 Eh
Sum of electronic and zero-point Energies -1161.124420 Eh
Sum of electronic and thermal Energies -1161.110980 Eh
Sum of electronic and thermal Enthalpies -1161.110035 Eh
Sum of electronic and thermal Free Energies -1161.165548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6500 0.4475 0.0124 0.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5246 -89.4657 -92.5809 -5.2726 -0.0167 0.0304

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