GENERAL INFO

Title: 000268491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClN
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: -1014.16846879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5696 3.4908 -0.0001 3.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3403 -88.9581 -98.4134 0.7613 -0.0018 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1014.16847663 Eh
Zero-point correction 0.169372 Eh
Thermal correction to Energy 0.180196 Eh
Thermal correction to Enthalpy 0.181140 Eh
Thermal correction to Gibbs Free Energy 0.132064 Eh
Sum of electronic and zero-point Energies -1013.999105 Eh
Sum of electronic and thermal Energies -1013.988281 Eh
Sum of electronic and thermal Enthalpies -1013.987336 Eh
Sum of electronic and thermal Free Energies -1014.036413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0708 3.3711 0.0001 3.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6604 -86.6260 -98.4161 -2.5660 -0.0017 0.0001

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