GENERAL INFO

Title: 000225418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3O2
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: -972.635276725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3392 -3.5652 -1.9579 13.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5685 -134.4797 -123.3724 15.4661 10.6833 0.2660

JOB |

Energies

Energy Value Units
SCF Done: -972.635272905 Eh
Zero-point correction 0.326659 Eh
Thermal correction to Energy 0.348732 Eh
Thermal correction to Enthalpy 0.349676 Eh
Thermal correction to Gibbs Free Energy 0.274008 Eh
Sum of electronic and zero-point Energies -972.308614 Eh
Sum of electronic and thermal Energies -972.286541 Eh
Sum of electronic and thermal Enthalpies -972.285597 Eh
Sum of electronic and thermal Free Energies -972.361264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5373 3.3136 0.5059 13.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4077 -128.0161 -127.7953 18.0959 2.3289 -5.5224

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