GENERAL INFO

Title: 000014146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 5 Cl 2 N 3
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: -1581.65302867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0302 0.0002 -0.0006 2.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3286 -143.4611 -106.9381 -0.0031 -0.0004 -0.0177

JOB |

Energies

Energy Value Units
SCF Done: -1581.65302867 Eh
Zero-point correction 0.142388 Eh
Thermal correction to Energy 0.157099 Eh
Thermal correction to Enthalpy 0.158044 Eh
Thermal correction to Gibbs Free Energy 0.099102 Eh
Sum of electronic and zero-point Energies -1581.510641 Eh
Sum of electronic and thermal Energies -1581.495929 Eh
Sum of electronic and thermal Enthalpies -1581.494985 Eh
Sum of electronic and thermal Free Energies -1581.553927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0302 0.0000 -0.0003 2.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5227 -143.4612 -106.9381 0.0001 0.0004 -0.0056

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