GENERAL INFO

Title: 000012833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 N 2
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: -995.731703653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0601 3.2918 -0.3798 3.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9468 -75.7414 -93.6872 -11.4692 -1.3083 -0.5897

JOB |

Energies

Energy Value Units
SCF Done: -995.731734049 Eh
Zero-point correction 0.217683 Eh
Thermal correction to Energy 0.231134 Eh
Thermal correction to Enthalpy 0.232078 Eh
Thermal correction to Gibbs Free Energy 0.176937 Eh
Sum of electronic and zero-point Energies -995.514051 Eh
Sum of electronic and thermal Energies -995.500600 Eh
Sum of electronic and thermal Enthalpies -995.499656 Eh
Sum of electronic and thermal Free Energies -995.554797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5023 3.0685 0.6557 3.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4762 -71.5112 -93.5287 7.7487 -0.6735 1.6599

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