GENERAL INFO

Title: 000079534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 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: -876.762371253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1284 0.7893 0.0000 1.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4596 -70.8235 -72.2012 -5.4538 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -876.762404262 Eh
Zero-point correction 0.110979 Eh
Thermal correction to Energy 0.119009 Eh
Thermal correction to Enthalpy 0.119954 Eh
Thermal correction to Gibbs Free Energy 0.077445 Eh
Sum of electronic and zero-point Energies -876.651426 Eh
Sum of electronic and thermal Energies -876.643395 Eh
Sum of electronic and thermal Enthalpies -876.642451 Eh
Sum of electronic and thermal Free Energies -876.684959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1791 0.7117 0.0000 1.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1873 -69.9846 -72.2019 5.4533 -0.0001 0.0000

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