GENERAL INFO

Title: 000028840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1048.13470473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8495 -0.7772 0.1030 1.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8321 -83.9410 -79.1901 -14.3094 -0.4863 -2.2624

JOB |

Energies

Energy Value Units
SCF Done: -1048.13466861 Eh
Zero-point correction 0.129626 Eh
Thermal correction to Energy 0.140706 Eh
Thermal correction to Enthalpy 0.141650 Eh
Thermal correction to Gibbs Free Energy 0.091667 Eh
Sum of electronic and zero-point Energies -1048.005042 Eh
Sum of electronic and thermal Energies -1047.993963 Eh
Sum of electronic and thermal Enthalpies -1047.993018 Eh
Sum of electronic and thermal Free Energies -1048.043001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9131 0.7027 -0.0904 1.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9221 -81.5803 -79.3477 13.9865 0.9613 -1.9890

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