GENERAL INFO

Title: 000064168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 Cl 1 N 3 O 2
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: -1280.98067187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7790 -0.8795 0.5011 4.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6712 -130.5360 -117.1072 0.5151 -0.5227 2.3755

JOB |

Energies

Energy Value Units
SCF Done: -1280.98072295 Eh
Zero-point correction 0.324545 Eh
Thermal correction to Energy 0.341877 Eh
Thermal correction to Enthalpy 0.342821 Eh
Thermal correction to Gibbs Free Energy 0.277585 Eh
Sum of electronic and zero-point Energies -1280.656178 Eh
Sum of electronic and thermal Energies -1280.638846 Eh
Sum of electronic and thermal Enthalpies -1280.637902 Eh
Sum of electronic and thermal Free Energies -1280.703137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8197 0.5977 0.5245 4.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8506 -130.6022 -117.0168 1.5588 0.3368 -2.0407

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