GENERAL INFO

Title: 000292417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O2
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: -895.249457037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8217 2.2348 1.1315 9.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9528 -120.8343 -110.0466 -20.1178 -9.0185 -2.4992

JOB |

Energies

Energy Value Units
SCF Done: -895.249430540 Eh
Zero-point correction 0.295646 Eh
Thermal correction to Energy 0.314612 Eh
Thermal correction to Enthalpy 0.315556 Eh
Thermal correction to Gibbs Free Energy 0.243498 Eh
Sum of electronic and zero-point Energies -894.953784 Eh
Sum of electronic and thermal Energies -894.934818 Eh
Sum of electronic and thermal Enthalpies -894.933874 Eh
Sum of electronic and thermal Free Energies -895.005933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8893 -1.4576 1.7194 9.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5441 -112.3168 -117.0022 16.3708 -13.9818 5.6018

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