GENERAL INFO

Title: 000246797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClN2O
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: -1149.37364595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8134 1.0760 -0.6706 3.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9967 -109.6254 -108.0674 0.8072 -3.2538 -6.9277

JOB |

Energies

Energy Value Units
SCF Done: -1149.37363060 Eh
Zero-point correction 0.279513 Eh
Thermal correction to Energy 0.295923 Eh
Thermal correction to Enthalpy 0.296867 Eh
Thermal correction to Gibbs Free Energy 0.232859 Eh
Sum of electronic and zero-point Energies -1149.094117 Eh
Sum of electronic and thermal Energies -1149.077708 Eh
Sum of electronic and thermal Enthalpies -1149.076763 Eh
Sum of electronic and thermal Free Energies -1149.140772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7605 -1.2508 -0.5843 3.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8172 -110.2853 -107.5533 1.9563 2.0596 6.7847

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