GENERAL INFO

Title: 000193684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 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: -728.036531281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1282 -2.4395 1.0874 2.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3408 -95.1910 -102.1037 -4.6892 6.9774 -2.7875

JOB |

Energies

Energy Value Units
SCF Done: -728.036537548 Eh
Zero-point correction 0.293625 Eh
Thermal correction to Energy 0.309236 Eh
Thermal correction to Enthalpy 0.310180 Eh
Thermal correction to Gibbs Free Energy 0.251517 Eh
Sum of electronic and zero-point Energies -727.742913 Eh
Sum of electronic and thermal Energies -727.727302 Eh
Sum of electronic and thermal Enthalpies -727.726357 Eh
Sum of electronic and thermal Free Energies -727.785021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0446 2.5689 0.7419 2.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1120 -93.3408 -102.7381 -6.2799 -6.2697 2.2344

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