GENERAL INFO

Title: 000233547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5ClN2O2
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: -912.916839000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4856 1.6408 0.0057 6.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2936 -66.7775 -64.4404 6.7081 0.0139 -0.0078

JOB |

Energies

Energy Value Units
SCF Done: -912.916826036 Eh
Zero-point correction 0.101012 Eh
Thermal correction to Energy 0.109641 Eh
Thermal correction to Enthalpy 0.110585 Eh
Thermal correction to Gibbs Free Energy 0.066934 Eh
Sum of electronic and zero-point Energies -912.815814 Eh
Sum of electronic and thermal Energies -912.807186 Eh
Sum of electronic and thermal Enthalpies -912.806241 Eh
Sum of electronic and thermal Free Energies -912.849892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4320 1.8395 0.0006 6.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2489 -67.2079 -64.4403 -6.0475 0.0017 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License