GENERAL INFO

Title: 000080776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -745.086891356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6088 0.0174 0.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8510 -88.0867 -115.8052 -0.0006 0.0216 0.0274

JOB |

Energies

Energy Value Units
SCF Done: -745.086891360 Eh
Zero-point correction 0.287468 Eh
Thermal correction to Energy 0.305017 Eh
Thermal correction to Enthalpy 0.305962 Eh
Thermal correction to Gibbs Free Energy 0.243268 Eh
Sum of electronic and zero-point Energies -744.799423 Eh
Sum of electronic and thermal Energies -744.781874 Eh
Sum of electronic and thermal Enthalpies -744.780930 Eh
Sum of electronic and thermal Free Energies -744.843624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6088 -0.0174 0.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8511 -88.0830 -115.8052 0.0003 -0.0216 0.0277

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