GENERAL INFO

Title: 000091724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 Cl 2 N 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: -1451.49341131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8101 -4.4321 -0.6090 5.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7987 -103.9574 -100.9857 -20.8798 10.6114 -0.3726

JOB |

Energies

Energy Value Units
SCF Done: -1451.49337667 Eh
Zero-point correction 0.140608 Eh
Thermal correction to Energy 0.153385 Eh
Thermal correction to Enthalpy 0.154329 Eh
Thermal correction to Gibbs Free Energy 0.099977 Eh
Sum of electronic and zero-point Energies -1451.352769 Eh
Sum of electronic and thermal Energies -1451.339992 Eh
Sum of electronic and thermal Enthalpies -1451.339048 Eh
Sum of electronic and thermal Free Energies -1451.393400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2145 -3.6272 -3.1387 5.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0910 -93.2893 -103.9517 -25.8725 -5.8664 -3.0806

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