GENERAL INFO

Title: 000220845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClN
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: -1016.54492785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8448 1.9199 -0.4819 4.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3166 -86.8416 -99.2944 -2.1463 0.1806 0.5618

JOB |

Energies

Energy Value Units
SCF Done: -1016.54493480 Eh
Zero-point correction 0.213115 Eh
Thermal correction to Energy 0.226106 Eh
Thermal correction to Enthalpy 0.227050 Eh
Thermal correction to Gibbs Free Energy 0.170661 Eh
Sum of electronic and zero-point Energies -1016.331819 Eh
Sum of electronic and thermal Energies -1016.318829 Eh
Sum of electronic and thermal Enthalpies -1016.317884 Eh
Sum of electronic and thermal Free Energies -1016.374274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7772 -2.0383 0.5269 4.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4994 -85.8737 -99.3442 1.9183 -0.1831 -0.0175

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