GENERAL INFO

Title: 000081362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1124.33277573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7915 -2.5688 -0.2745 3.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7720 -86.6905 -88.6854 14.3188 -8.7563 -3.6155

JOB |

Energies

Energy Value Units
SCF Done: -1124.33277120 Eh
Zero-point correction 0.151699 Eh
Thermal correction to Energy 0.165986 Eh
Thermal correction to Enthalpy 0.166930 Eh
Thermal correction to Gibbs Free Energy 0.109280 Eh
Sum of electronic and zero-point Energies -1124.181072 Eh
Sum of electronic and thermal Energies -1124.166785 Eh
Sum of electronic and thermal Enthalpies -1124.165841 Eh
Sum of electronic and thermal Free Energies -1124.223491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9895 -2.3476 0.1330 3.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3840 -84.8896 -89.6269 -15.0545 -8.4954 3.4220

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