GENERAL INFO

Title: 000183703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1414.86428891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4636 -0.2490 0.5745 0.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9331 -97.0018 -89.4185 9.3207 2.4370 1.4712

JOB |

Energies

Energy Value Units
SCF Done: -1414.86428211 Eh
Zero-point correction 0.171760 Eh
Thermal correction to Energy 0.184863 Eh
Thermal correction to Enthalpy 0.185807 Eh
Thermal correction to Gibbs Free Energy 0.131784 Eh
Sum of electronic and zero-point Energies -1414.692522 Eh
Sum of electronic and thermal Energies -1414.679419 Eh
Sum of electronic and thermal Enthalpies -1414.678475 Eh
Sum of electronic and thermal Free Energies -1414.732498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4304 0.2793 0.5864 0.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5629 -98.0533 -89.1583 9.8142 -1.8454 -1.6743

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