GENERAL INFO

Title: 000239637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN
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: -977.312090561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6060 3.4049 0.6600 4.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3982 -81.7193 -88.7233 8.6530 1.8028 5.0349

JOB |

Energies

Energy Value Units
SCF Done: -977.312068023 Eh
Zero-point correction 0.184974 Eh
Thermal correction to Energy 0.196913 Eh
Thermal correction to Enthalpy 0.197857 Eh
Thermal correction to Gibbs Free Energy 0.146394 Eh
Sum of electronic and zero-point Energies -977.127094 Eh
Sum of electronic and thermal Energies -977.115155 Eh
Sum of electronic and thermal Enthalpies -977.114211 Eh
Sum of electronic and thermal Free Energies -977.165674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0726 2.9674 -0.7570 4.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6515 -75.9251 -91.4038 5.8870 -1.4814 1.2076

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