GENERAL INFO

Title: 000146556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 O 1
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: -934.395551778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0632 2.0485 0.7591 4.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5083 -105.3924 -134.9204 -0.1142 0.8130 -2.6149

JOB |

Energies

Energy Value Units
SCF Done: -934.395555229 Eh
Zero-point correction 0.311054 Eh
Thermal correction to Energy 0.330081 Eh
Thermal correction to Enthalpy 0.331026 Eh
Thermal correction to Gibbs Free Energy 0.265120 Eh
Sum of electronic and zero-point Energies -934.084501 Eh
Sum of electronic and thermal Energies -934.065474 Eh
Sum of electronic and thermal Enthalpies -934.064530 Eh
Sum of electronic and thermal Free Energies -934.130436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0467 2.0906 -0.7316 4.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2737 -105.2548 -134.9098 -0.1164 0.9579 2.6263

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