GENERAL INFO

Title: 000213282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2N2O
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: -1451.72225431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8877 3.8218 0.1306 4.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5896 -96.1822 -97.3232 -16.5837 -0.5679 0.0311

JOB |

Energies

Energy Value Units
SCF Done: -1451.72226924 Eh
Zero-point correction 0.152852 Eh
Thermal correction to Energy 0.166038 Eh
Thermal correction to Enthalpy 0.166983 Eh
Thermal correction to Gibbs Free Energy 0.111075 Eh
Sum of electronic and zero-point Energies -1451.569418 Eh
Sum of electronic and thermal Energies -1451.556231 Eh
Sum of electronic and thermal Enthalpies -1451.555287 Eh
Sum of electronic and thermal Free Energies -1451.611195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0132 3.7593 0.0074 4.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8689 -98.4981 -97.3242 -17.5322 -0.0315 0.0073

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