GENERAL INFO

Title: 000006866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 2 N 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: -1320.12344564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6251 -1.0688 0.0001 1.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9554 -81.3210 -85.5349 6.0739 0.0014 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1320.12346648 Eh
Zero-point correction 0.113534 Eh
Thermal correction to Energy 0.122965 Eh
Thermal correction to Enthalpy 0.123910 Eh
Thermal correction to Gibbs Free Energy 0.077769 Eh
Sum of electronic and zero-point Energies -1320.009933 Eh
Sum of electronic and thermal Energies -1320.000501 Eh
Sum of electronic and thermal Enthalpies -1319.999557 Eh
Sum of electronic and thermal Free Energies -1320.045698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7791 -0.7857 0.0001 1.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5862 -79.6629 -85.5344 6.2872 0.0014 0.0011

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