GENERAL INFO

Title: 000265921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl2N2O3
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: -1642.43028450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0735 -1.9894 0.1899 1.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1731 -119.6652 -113.1215 -0.9283 -8.5985 -3.3705

JOB |

Energies

Energy Value Units
SCF Done: -1642.43022930 Eh
Zero-point correction 0.212066 Eh
Thermal correction to Energy 0.229861 Eh
Thermal correction to Enthalpy 0.230805 Eh
Thermal correction to Gibbs Free Energy 0.163860 Eh
Sum of electronic and zero-point Energies -1642.218163 Eh
Sum of electronic and thermal Energies -1642.200369 Eh
Sum of electronic and thermal Enthalpies -1642.199425 Eh
Sum of electronic and thermal Free Energies -1642.266369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0558 1.4320 1.3949 1.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6041 -119.6527 -111.7362 -6.1487 6.2870 -3.2046

Report data Creative Commons License
This HTML file Creative Commons License