GENERAL INFO

Title: 000240332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6ClNO2
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: -820.652799149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7165 2.7876 0.4282 3.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9831 -52.6710 -51.5157 -2.2823 5.1371 -1.8410

JOB |

Energies

Energy Value Units
SCF Done: -820.652787897 Eh
Zero-point correction 0.099936 Eh
Thermal correction to Energy 0.108589 Eh
Thermal correction to Enthalpy 0.109534 Eh
Thermal correction to Gibbs Free Energy 0.063950 Eh
Sum of electronic and zero-point Energies -820.552852 Eh
Sum of electronic and thermal Energies -820.544198 Eh
Sum of electronic and thermal Enthalpies -820.543254 Eh
Sum of electronic and thermal Free Energies -820.588838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3960 2.9681 -0.3777 3.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3941 -51.5457 -51.4256 -0.3304 5.0136 2.5023

Report data Creative Commons License
This HTML file Creative Commons License