GENERAL INFO

Title: 000016354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10790
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: -744.995398013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5153 0.0353 0.2046 5.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5462 -103.4782 -105.7370 0.4726 -0.3141 8.8364

JOB |

Energies

Energy Value Units
SCF Done: -744.995416480 Eh
Zero-point correction 0.286539 Eh
Thermal correction to Energy 0.303311 Eh
Thermal correction to Enthalpy 0.304255 Eh
Thermal correction to Gibbs Free Energy 0.240484 Eh
Sum of electronic and zero-point Energies -744.708877 Eh
Sum of electronic and thermal Energies -744.692105 Eh
Sum of electronic and thermal Enthalpies -744.691161 Eh
Sum of electronic and thermal Free Energies -744.754932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5187 0.0720 0.0470 5.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6404 -95.9747 -113.2167 -0.6992 -0.9450 -2.1890

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