GENERAL INFO

Title: 000149786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -705.844630025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3230 -0.4452 -0.0120 2.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7014 -89.4865 -106.3368 -1.1292 -2.3732 3.1047

JOB |

Energies

Energy Value Units
SCF Done: -705.844628875 Eh
Zero-point correction 0.262072 Eh
Thermal correction to Energy 0.276834 Eh
Thermal correction to Enthalpy 0.277778 Eh
Thermal correction to Gibbs Free Energy 0.220556 Eh
Sum of electronic and zero-point Energies -705.582557 Eh
Sum of electronic and thermal Energies -705.567795 Eh
Sum of electronic and thermal Enthalpies -705.566850 Eh
Sum of electronic and thermal Free Energies -705.624073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3103 0.5054 -0.0455 2.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5440 -89.2223 -106.5533 1.0478 2.7767 2.0936

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