GENERAL INFO

Title: 000031123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 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: -1013.43344787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9789 2.9859 -0.8711 3.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0312 -85.0855 -85.6267 5.9745 -2.2918 -0.1026

JOB |

Energies

Energy Value Units
SCF Done: -1013.43344089 Eh
Zero-point correction 0.175283 Eh
Thermal correction to Energy 0.187964 Eh
Thermal correction to Enthalpy 0.188908 Eh
Thermal correction to Gibbs Free Energy 0.134699 Eh
Sum of electronic and zero-point Energies -1013.258158 Eh
Sum of electronic and thermal Energies -1013.245477 Eh
Sum of electronic and thermal Enthalpies -1013.244533 Eh
Sum of electronic and thermal Free Energies -1013.298742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5339 -3.3521 0.0020 3.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9439 -84.9007 -85.6801 8.9084 -0.0087 -0.0124

Report data Creative Commons License
This HTML file Creative Commons License