GENERAL INFO

Title: 000105083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -921.871582470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5051 -1.5728 -2.1927 3.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4936 -119.2504 -131.0405 0.5851 -6.6721 0.7458

JOB |

Energies

Energy Value Units
SCF Done: -921.871479333 Eh
Zero-point correction 0.389569 Eh
Thermal correction to Energy 0.410141 Eh
Thermal correction to Enthalpy 0.411085 Eh
Thermal correction to Gibbs Free Energy 0.338243 Eh
Sum of electronic and zero-point Energies -921.481910 Eh
Sum of electronic and thermal Energies -921.461338 Eh
Sum of electronic and thermal Enthalpies -921.460394 Eh
Sum of electronic and thermal Free Energies -921.533237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6831 -1.4775 2.1293 3.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3423 -119.5465 -131.0203 -1.4857 -6.6402 -0.9754

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