GENERAL INFO

Title: 000236986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5ClN2O2
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: -950.983571994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9850 2.6336 0.0736 2.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0605 -60.9165 -71.9266 16.6612 0.4420 0.4409

JOB |

Energies

Energy Value Units
SCF Done: -950.983591252 Eh
Zero-point correction 0.107338 Eh
Thermal correction to Energy 0.117249 Eh
Thermal correction to Enthalpy 0.118193 Eh
Thermal correction to Gibbs Free Energy 0.071332 Eh
Sum of electronic and zero-point Energies -950.876253 Eh
Sum of electronic and thermal Energies -950.866342 Eh
Sum of electronic and thermal Enthalpies -950.865398 Eh
Sum of electronic and thermal Free Energies -950.912259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6319 2.2908 0.0078 2.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9581 -52.2893 -71.9435 11.4932 -0.0035 0.0341

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