GENERAL INFO

Title: 000260170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159725
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: -1204.63591090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2845 -2.4127 0.3683 3.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3848 -117.3202 -115.5481 -4.9276 -0.6311 1.1875

JOB |

Energies

Energy Value Units
SCF Done: -1204.63599078 Eh
Zero-point correction 0.295430 Eh
Thermal correction to Energy 0.312887 Eh
Thermal correction to Enthalpy 0.313831 Eh
Thermal correction to Gibbs Free Energy 0.247854 Eh
Sum of electronic and zero-point Energies -1204.340561 Eh
Sum of electronic and thermal Energies -1204.323104 Eh
Sum of electronic and thermal Enthalpies -1204.322160 Eh
Sum of electronic and thermal Free Energies -1204.388137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1097 2.4407 0.8776 3.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0643 -116.9045 -116.0741 -6.1425 -0.8000 -1.4857

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