GENERAL INFO

Title: 000276442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClNO5
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: -1198.32622813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7306 -2.8650 -1.1783 7.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9639 -91.1196 -93.5634 10.9332 -5.8874 -1.3852

JOB |

Energies

Energy Value Units
SCF Done: -1198.32623565 Eh
Zero-point correction 0.135330 Eh
Thermal correction to Energy 0.149082 Eh
Thermal correction to Enthalpy 0.150026 Eh
Thermal correction to Gibbs Free Energy 0.092145 Eh
Sum of electronic and zero-point Energies -1198.190905 Eh
Sum of electronic and thermal Energies -1198.177154 Eh
Sum of electronic and thermal Enthalpies -1198.176210 Eh
Sum of electronic and thermal Free Energies -1198.234091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9538 -1.4608 -2.0997 7.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6942 -92.1825 -93.8439 14.0780 0.4907 0.1218

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