GENERAL INFO

Title: 000128794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -667.715724871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5206 -1.5798 1.6293 2.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1915 -88.9818 -96.4129 -18.8440 9.1838 7.3480

JOB |

Energies

Energy Value Units
SCF Done: -667.715712362 Eh
Zero-point correction 0.254180 Eh
Thermal correction to Energy 0.269371 Eh
Thermal correction to Enthalpy 0.270316 Eh
Thermal correction to Gibbs Free Energy 0.208759 Eh
Sum of electronic and zero-point Energies -667.461532 Eh
Sum of electronic and thermal Energies -667.446341 Eh
Sum of electronic and thermal Enthalpies -667.445397 Eh
Sum of electronic and thermal Free Energies -667.506953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4929 -1.3910 1.8162 2.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6316 -87.3051 -98.4891 -17.1356 11.8460 6.7797

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