GENERAL INFO

Title: 000258965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18ClN3O
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: -1204.64559321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8835 -1.3245 -3.8477 6.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9012 -103.2892 -117.9110 0.1331 20.7796 -3.6017

JOB |

Energies

Energy Value Units
SCF Done: -1204.64560960 Eh
Zero-point correction 0.294948 Eh
Thermal correction to Energy 0.312709 Eh
Thermal correction to Enthalpy 0.313654 Eh
Thermal correction to Gibbs Free Energy 0.247178 Eh
Sum of electronic and zero-point Energies -1204.350661 Eh
Sum of electronic and thermal Energies -1204.332900 Eh
Sum of electronic and thermal Enthalpies -1204.331956 Eh
Sum of electronic and thermal Free Energies -1204.398432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9142 1.2132 3.8451 6.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8852 -103.1844 -118.2777 -0.5336 -21.8393 -3.6500

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