GENERAL INFO

Title: 000069127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 N 1 O 3
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: -970.720939460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6646 -0.3634 0.0003 4.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2153 -63.1911 -70.2345 -5.0977 -0.0020 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -970.720941563 Eh
Zero-point correction 0.093637 Eh
Thermal correction to Energy 0.102275 Eh
Thermal correction to Enthalpy 0.103220 Eh
Thermal correction to Gibbs Free Energy 0.059430 Eh
Sum of electronic and zero-point Energies -970.627305 Eh
Sum of electronic and thermal Energies -970.618666 Eh
Sum of electronic and thermal Enthalpies -970.617722 Eh
Sum of electronic and thermal Free Energies -970.661511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3423 -1.7417 0.0006 4.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7866 -68.0219 -70.2349 -8.9488 -0.0022 0.0047

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