GENERAL INFO

Title: 000045038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1490.98281256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1939 0.3157 3.4172 3.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0431 -101.6769 -106.8387 16.9849 -0.1356 -4.6449

JOB |

Energies

Energy Value Units
SCF Done: -1490.98278341 Eh
Zero-point correction 0.183395 Eh
Thermal correction to Energy 0.198350 Eh
Thermal correction to Enthalpy 0.199294 Eh
Thermal correction to Gibbs Free Energy 0.138498 Eh
Sum of electronic and zero-point Energies -1490.799388 Eh
Sum of electronic and thermal Energies -1490.784433 Eh
Sum of electronic and thermal Enthalpies -1490.783489 Eh
Sum of electronic and thermal Free Energies -1490.844285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2530 -0.2061 -3.4048 3.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7421 -97.5239 -107.0683 -19.1866 -1.1307 -4.4596

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