GENERAL INFO

Title: 000220833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClNO3
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: -1049.32961406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4107 2.8697 -0.0054 3.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2909 -84.0561 -82.1664 -5.5578 0.0058 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1049.32961590 Eh
Zero-point correction 0.149789 Eh
Thermal correction to Energy 0.162438 Eh
Thermal correction to Enthalpy 0.163382 Eh
Thermal correction to Gibbs Free Energy 0.109520 Eh
Sum of electronic and zero-point Energies -1049.179827 Eh
Sum of electronic and thermal Energies -1049.167178 Eh
Sum of electronic and thermal Enthalpies -1049.166234 Eh
Sum of electronic and thermal Free Energies -1049.220096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4546 -2.8477 0.0000 3.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6676 -82.3930 -82.1663 5.5239 0.0010 0.0002

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