GENERAL INFO

Title: 000085504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 N 2 O 2
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: -987.707122269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3100 3.9053 -0.0006 3.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1378 -73.7770 -74.1256 -3.7709 -0.0014 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -987.707103137 Eh
Zero-point correction 0.088688 Eh
Thermal correction to Energy 0.098774 Eh
Thermal correction to Enthalpy 0.099718 Eh
Thermal correction to Gibbs Free Energy 0.051837 Eh
Sum of electronic and zero-point Energies -987.618415 Eh
Sum of electronic and thermal Energies -987.608329 Eh
Sum of electronic and thermal Enthalpies -987.607385 Eh
Sum of electronic and thermal Free Energies -987.655266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8891 -3.8155 0.0006 3.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9012 -76.5638 -74.1256 6.2665 0.0016 0.0008

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