GENERAL INFO

Title: 000019113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 2 N 2 O 1
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: -1413.71426642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9675 -3.6322 -0.2152 6.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6172 -83.0749 -92.9814 13.8498 0.7854 0.4567

JOB |

Energies

Energy Value Units
SCF Done: -1413.71426817 Eh
Zero-point correction 0.150039 Eh
Thermal correction to Energy 0.163187 Eh
Thermal correction to Enthalpy 0.164131 Eh
Thermal correction to Gibbs Free Energy 0.108840 Eh
Sum of electronic and zero-point Energies -1413.564229 Eh
Sum of electronic and thermal Energies -1413.551081 Eh
Sum of electronic and thermal Enthalpies -1413.550137 Eh
Sum of electronic and thermal Free Energies -1413.605428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9437 3.6706 0.0518 6.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6213 -83.4862 -93.0028 -15.3479 -0.2302 0.0174

Report data Creative Commons License
This HTML file Creative Commons License