GENERAL INFO

Title: 000264999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2
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: -1032.59522370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2635 -1.9282 0.3818 2.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9438 -93.1978 -83.7015 -0.6171 -1.4847 3.5993

JOB |

Energies

Energy Value Units
SCF Done: -1032.59521902 Eh
Zero-point correction 0.201103 Eh
Thermal correction to Energy 0.214420 Eh
Thermal correction to Enthalpy 0.215364 Eh
Thermal correction to Gibbs Free Energy 0.160313 Eh
Sum of electronic and zero-point Energies -1032.394116 Eh
Sum of electronic and thermal Energies -1032.380799 Eh
Sum of electronic and thermal Enthalpies -1032.379855 Eh
Sum of electronic and thermal Free Energies -1032.434906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4359 -0.0241 1.7478 2.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7929 -82.4792 -94.4800 -0.7950 -1.5898 -0.8678

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