GENERAL INFO

Title: 000278043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N2O
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: -1604.03315331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6659 -4.5928 -0.0175 6.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9777 -106.2367 -122.2399 -1.3176 0.0527 0.0219

JOB |

Energies

Energy Value Units
SCF Done: -1604.03315756 Eh
Zero-point correction 0.181338 Eh
Thermal correction to Energy 0.196157 Eh
Thermal correction to Enthalpy 0.197101 Eh
Thermal correction to Gibbs Free Energy 0.139135 Eh
Sum of electronic and zero-point Energies -1603.851819 Eh
Sum of electronic and thermal Energies -1603.837000 Eh
Sum of electronic and thermal Enthalpies -1603.836056 Eh
Sum of electronic and thermal Free Energies -1603.894022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4661 -4.7872 0.0175 6.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0169 -106.8210 -122.2395 2.3709 0.0525 -0.0245

Report data Creative Commons License
This HTML file Creative Commons License