GENERAL INFO

Title: 000249878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClN3O2
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: -1278.52311196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0856 1.5628 -0.6163 4.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1330 -117.9589 -118.8326 -2.6788 -5.2243 0.7237

JOB |

Energies

Energy Value Units
SCF Done: -1278.52306391 Eh
Zero-point correction 0.274856 Eh
Thermal correction to Energy 0.292897 Eh
Thermal correction to Enthalpy 0.293842 Eh
Thermal correction to Gibbs Free Energy 0.225771 Eh
Sum of electronic and zero-point Energies -1278.248207 Eh
Sum of electronic and thermal Energies -1278.230166 Eh
Sum of electronic and thermal Enthalpies -1278.229222 Eh
Sum of electronic and thermal Free Energies -1278.297293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1575 -1.3930 0.5381 4.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2772 -118.4712 -118.7505 4.4054 5.1764 0.6377

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