GENERAL INFO

Title: 000256806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl2N2O
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: -1413.71233893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9467 1.2226 -2.3626 4.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3978 -91.1307 -94.6115 3.4685 -12.6815 0.7385

JOB |

Energies

Energy Value Units
SCF Done: -1413.71234237 Eh
Zero-point correction 0.148982 Eh
Thermal correction to Energy 0.162491 Eh
Thermal correction to Enthalpy 0.163435 Eh
Thermal correction to Gibbs Free Energy 0.107991 Eh
Sum of electronic and zero-point Energies -1413.563360 Eh
Sum of electronic and thermal Energies -1413.549851 Eh
Sum of electronic and thermal Enthalpies -1413.548907 Eh
Sum of electronic and thermal Free Energies -1413.604351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9734 0.9079 -2.4584 4.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2211 -89.7135 -96.2028 8.1589 -10.9771 0.0169

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