GENERAL INFO

Title: 000143070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 N 3
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: -1052.17213526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2515 3.1375 -0.4135 3.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6088 -96.4416 -97.9102 -1.8927 3.5026 2.2425

JOB |

Energies

Energy Value Units
SCF Done: -1052.17216981 Eh
Zero-point correction 0.252682 Eh
Thermal correction to Energy 0.269723 Eh
Thermal correction to Enthalpy 0.270667 Eh
Thermal correction to Gibbs Free Energy 0.206878 Eh
Sum of electronic and zero-point Energies -1051.919487 Eh
Sum of electronic and thermal Energies -1051.902447 Eh
Sum of electronic and thermal Enthalpies -1051.901502 Eh
Sum of electronic and thermal Free Energies -1051.965292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0715 -2.8189 1.4578 3.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7293 -94.1545 -99.9400 2.6339 -2.8365 1.3896

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