GENERAL INFO

Title: 000072813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -1488.57009810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3790 -2.7804 -0.3607 3.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4650 -100.0057 -101.0729 -4.1372 -0.5147 -4.4100

JOB |

Energies

Energy Value Units
SCF Done: -1488.57010050 Eh
Zero-point correction 0.138668 Eh
Thermal correction to Energy 0.151179 Eh
Thermal correction to Enthalpy 0.152123 Eh
Thermal correction to Gibbs Free Energy 0.097865 Eh
Sum of electronic and zero-point Energies -1488.431433 Eh
Sum of electronic and thermal Energies -1488.418921 Eh
Sum of electronic and thermal Enthalpies -1488.417977 Eh
Sum of electronic and thermal Free Energies -1488.472235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3912 -2.7744 0.3606 3.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7819 -99.5712 -101.0970 2.3978 -0.4156 4.3365

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