GENERAL INFO

Title: 000049825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 2
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: -903.692280652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2728 -2.0909 -2.3445 4.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2645 -118.7120 -122.5013 2.5586 1.8265 -0.6760

JOB |

Energies

Energy Value Units
SCF Done: -903.692188277 Eh
Zero-point correction 0.372829 Eh
Thermal correction to Energy 0.390809 Eh
Thermal correction to Enthalpy 0.391753 Eh
Thermal correction to Gibbs Free Energy 0.326672 Eh
Sum of electronic and zero-point Energies -903.319360 Eh
Sum of electronic and thermal Energies -903.301379 Eh
Sum of electronic and thermal Enthalpies -903.300435 Eh
Sum of electronic and thermal Free Energies -903.365517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4777 2.3727 1.6902 4.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7572 -118.8409 -122.0075 -1.1728 -1.1773 -1.5485

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