GENERAL INFO

Title: 000113622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 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: -933.270481724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7790 3.6742 -0.0006 7.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2959 -71.2411 -81.2410 0.8217 -0.0026 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -933.270455340 Eh
Zero-point correction 0.149255 Eh
Thermal correction to Energy 0.159571 Eh
Thermal correction to Enthalpy 0.160515 Eh
Thermal correction to Gibbs Free Energy 0.113215 Eh
Sum of electronic and zero-point Energies -933.121201 Eh
Sum of electronic and thermal Energies -933.110884 Eh
Sum of electronic and thermal Enthalpies -933.109940 Eh
Sum of electronic and thermal Free Energies -933.157241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0065 3.2199 0.0006 7.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8208 -71.2851 -81.2406 -1.4062 -0.0028 -0.0006

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