GENERAL INFO

Title: 000096590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 2 N 1 O 2
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: -1547.68292580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6215 -0.5853 -1.5281 1.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1193 -121.5915 -103.7124 -5.3253 -0.2255 -5.3475

JOB |

Energies

Energy Value Units
SCF Done: -1547.68290078 Eh
Zero-point correction 0.152558 Eh
Thermal correction to Energy 0.167305 Eh
Thermal correction to Enthalpy 0.168249 Eh
Thermal correction to Gibbs Free Energy 0.108427 Eh
Sum of electronic and zero-point Energies -1547.530343 Eh
Sum of electronic and thermal Energies -1547.515596 Eh
Sum of electronic and thermal Enthalpies -1547.514652 Eh
Sum of electronic and thermal Free Energies -1547.574474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6244 1.3536 -0.9173 1.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1393 -119.8512 -104.5174 -4.4685 -3.0503 -6.8604

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