GENERAL INFO

Title: 000267830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClN2O
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: -1072.10350381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1471 1.6916 0.6452 1.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0989 -94.2788 -99.2641 -6.0635 3.4378 4.0767

JOB |

Energies

Energy Value Units
SCF Done: -1072.10349230 Eh
Zero-point correction 0.244149 Eh
Thermal correction to Energy 0.259893 Eh
Thermal correction to Enthalpy 0.260837 Eh
Thermal correction to Gibbs Free Energy 0.197957 Eh
Sum of electronic and zero-point Energies -1071.859344 Eh
Sum of electronic and thermal Energies -1071.843599 Eh
Sum of electronic and thermal Enthalpies -1071.842655 Eh
Sum of electronic and thermal Free Energies -1071.905535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2468 1.6594 0.6962 1.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0808 -93.9997 -99.0495 -7.3042 3.1110 3.9627

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