GENERAL INFO

Title: 000238980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13Cl2NO4
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: -1739.68490649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7046 0.4700 0.0804 1.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3832 -115.1751 -125.0066 1.6854 -6.8978 -5.0973

JOB |

Energies

Energy Value Units
SCF Done: -1739.68492048 Eh
Zero-point correction 0.235420 Eh
Thermal correction to Energy 0.254924 Eh
Thermal correction to Enthalpy 0.255868 Eh
Thermal correction to Gibbs Free Energy 0.182613 Eh
Sum of electronic and zero-point Energies -1739.449500 Eh
Sum of electronic and thermal Energies -1739.429996 Eh
Sum of electronic and thermal Enthalpies -1739.429052 Eh
Sum of electronic and thermal Free Energies -1739.502307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7159 0.4222 -0.1053 1.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4201 -113.8971 -125.8768 -3.1568 -6.2012 3.3905

Report data Creative Commons License
This HTML file Creative Commons License