GENERAL INFO

Title: 000236980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4ClNO3
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: -970.839494530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5442 4.1622 0.0326 4.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8290 -79.7761 -69.9794 0.9752 0.2259 0.1201

JOB |

Energies

Energy Value Units
SCF Done: -970.839518618 Eh
Zero-point correction 0.095149 Eh
Thermal correction to Energy 0.104706 Eh
Thermal correction to Enthalpy 0.105650 Eh
Thermal correction to Gibbs Free Energy 0.059266 Eh
Sum of electronic and zero-point Energies -970.744370 Eh
Sum of electronic and thermal Energies -970.734813 Eh
Sum of electronic and thermal Enthalpies -970.733869 Eh
Sum of electronic and thermal Free Energies -970.780252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5525 -4.1611 0.0003 4.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7756 -79.8687 -69.9882 -6.4331 0.0029 0.0034

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