GENERAL INFO

Title: 000212228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Cl2N2O2
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: -1683.86217349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1446 -5.9189 -1.9331 6.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3787 -132.0563 -127.2436 -18.7189 7.2721 2.8305

JOB |

Energies

Energy Value Units
SCF Done: -1683.86209477 Eh
Zero-point correction 0.266451 Eh
Thermal correction to Energy 0.287749 Eh
Thermal correction to Enthalpy 0.288693 Eh
Thermal correction to Gibbs Free Energy 0.213656 Eh
Sum of electronic and zero-point Energies -1683.595643 Eh
Sum of electronic and thermal Energies -1683.574346 Eh
Sum of electronic and thermal Enthalpies -1683.573401 Eh
Sum of electronic and thermal Free Energies -1683.648439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5216 -5.2304 3.3416 6.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9263 -135.2950 -127.0571 19.7699 1.8405 -0.3327

Report data Creative Commons License
This HTML file Creative Commons License