GENERAL INFO

Title: 000089754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -942.828020651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 2.1703 -0.2474 2.1844

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0130 -85.5950 -88.5616 10.9307 -0.9274 -2.0085

JOB |

Energies

Energy Value Units
SCF Done: -942.828043879 Eh
Zero-point correction 0.244823 Eh
Thermal correction to Energy 0.259185 Eh
Thermal correction to Enthalpy 0.260130 Eh
Thermal correction to Gibbs Free Energy 0.199796 Eh
Sum of electronic and zero-point Energies -942.583221 Eh
Sum of electronic and thermal Energies -942.568858 Eh
Sum of electronic and thermal Enthalpies -942.567914 Eh
Sum of electronic and thermal Free Energies -942.628248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5243 2.1049 -0.2586 2.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6071 -80.0142 -88.5332 8.0349 -0.3358 -2.2600

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