GENERAL INFO

Title: 000117694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -940.437052414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7799 -1.7420 0.0011 3.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6125 -82.8502 -85.5961 8.6744 -0.0052 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -940.437048740 Eh
Zero-point correction 0.198702 Eh
Thermal correction to Energy 0.211198 Eh
Thermal correction to Enthalpy 0.212142 Eh
Thermal correction to Gibbs Free Energy 0.160410 Eh
Sum of electronic and zero-point Energies -940.238346 Eh
Sum of electronic and thermal Energies -940.225851 Eh
Sum of electronic and thermal Enthalpies -940.224906 Eh
Sum of electronic and thermal Free Energies -940.276639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6703 -1.9059 0.0007 3.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1113 -82.3582 -85.5959 8.7338 -0.0030 0.0004

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