GENERAL INFO

Title: 000094662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 N 2 O 2
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: -1067.47713713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4720 -4.2676 0.0243 4.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7354 -82.3825 -91.2098 -7.8683 0.0766 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1067.47712696 Eh
Zero-point correction 0.166909 Eh
Thermal correction to Energy 0.180944 Eh
Thermal correction to Enthalpy 0.181888 Eh
Thermal correction to Gibbs Free Energy 0.123385 Eh
Sum of electronic and zero-point Energies -1067.310218 Eh
Sum of electronic and thermal Energies -1067.296183 Eh
Sum of electronic and thermal Enthalpies -1067.295239 Eh
Sum of electronic and thermal Free Energies -1067.353742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5586 4.2165 0.0166 4.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9055 -82.1754 -91.2097 -9.0927 -0.0666 -0.0175

Report data Creative Commons License
This HTML file Creative Commons License