GENERAL INFO

Title: 000207443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 N 2 O 3
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: -1219.94728307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8211 3.8439 1.4458 4.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8162 -97.4310 -104.4191 3.9038 -2.6950 3.6643

JOB |

Energies

Energy Value Units
SCF Done: -1219.94727632 Eh
Zero-point correction 0.207837 Eh
Thermal correction to Energy 0.223286 Eh
Thermal correction to Enthalpy 0.224230 Eh
Thermal correction to Gibbs Free Energy 0.162294 Eh
Sum of electronic and zero-point Energies -1219.739439 Eh
Sum of electronic and thermal Energies -1219.723991 Eh
Sum of electronic and thermal Enthalpies -1219.723046 Eh
Sum of electronic and thermal Free Energies -1219.784982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9869 4.0305 -0.5668 4.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7842 -96.0558 -105.5689 -6.3233 -2.9893 -2.1053

Report data Creative Commons License
This HTML file Creative Commons License