GENERAL INFO

Title: 000243098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN2
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: -1033.75427264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9131 -1.2726 2.9158 3.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3597 -99.1873 -106.2994 -6.3019 0.7108 9.3205

JOB |

Energies

Energy Value Units
SCF Done: -1033.75430465 Eh
Zero-point correction 0.222907 Eh
Thermal correction to Energy 0.236968 Eh
Thermal correction to Enthalpy 0.237912 Eh
Thermal correction to Gibbs Free Energy 0.180844 Eh
Sum of electronic and zero-point Energies -1033.531397 Eh
Sum of electronic and thermal Energies -1033.517337 Eh
Sum of electronic and thermal Enthalpies -1033.516393 Eh
Sum of electronic and thermal Free Energies -1033.573460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2981 -2.1823 2.7080 3.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2105 -102.3525 -101.3944 -9.9894 2.6284 9.4916

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