GENERAL INFO

Title: 000147290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 1 N 1
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: -1014.16934211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0770 -3.8622 0.0000 4.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3623 -88.2184 -98.4431 -5.5369 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1014.16938644 Eh
Zero-point correction 0.169174 Eh
Thermal correction to Energy 0.179966 Eh
Thermal correction to Enthalpy 0.180911 Eh
Thermal correction to Gibbs Free Energy 0.132173 Eh
Sum of electronic and zero-point Energies -1014.000212 Eh
Sum of electronic and thermal Energies -1013.989420 Eh
Sum of electronic and thermal Enthalpies -1013.988476 Eh
Sum of electronic and thermal Free Energies -1014.037214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5853 3.6825 0.0000 4.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2957 -85.0061 -98.4457 5.9461 -0.0001 0.0001

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