GENERAL INFO

Title: 000175515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107111
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: -1414.81826861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7267 2.3886 -1.6829 4.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5685 -96.9126 -91.3043 6.8200 4.1476 -3.7373

JOB |

Energies

Energy Value Units
SCF Done: -1414.81828090 Eh
Zero-point correction 0.168974 Eh
Thermal correction to Energy 0.182611 Eh
Thermal correction to Enthalpy 0.183555 Eh
Thermal correction to Gibbs Free Energy 0.128349 Eh
Sum of electronic and zero-point Energies -1414.649307 Eh
Sum of electronic and thermal Energies -1414.635670 Eh
Sum of electronic and thermal Enthalpies -1414.634726 Eh
Sum of electronic and thermal Free Energies -1414.689932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9629 -3.3155 -1.6297 4.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0089 -100.2379 -91.4071 6.1145 -3.2498 4.9835

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