GENERAL INFO

Title: 000209288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 3 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: -1014.28221553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2826 1.2916 0.7913 1.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0949 -121.6227 -142.3236 18.1543 6.4089 -1.8410

JOB |

Energies

Energy Value Units
SCF Done: -1014.28219725 Eh
Zero-point correction 0.401357 Eh
Thermal correction to Energy 0.425416 Eh
Thermal correction to Enthalpy 0.426360 Eh
Thermal correction to Gibbs Free Energy 0.344676 Eh
Sum of electronic and zero-point Energies -1013.880840 Eh
Sum of electronic and thermal Energies -1013.856781 Eh
Sum of electronic and thermal Enthalpies -1013.855837 Eh
Sum of electronic and thermal Free Energies -1013.937521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3509 1.2514 0.8281 1.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5684 -125.0830 -141.7207 19.2455 6.6629 -1.2089

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