GENERAL INFO

Title: 000041189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1052.33256949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0055 1.6897 0.8637 5.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5294 -142.0337 -145.0449 -6.0803 3.4891 -4.5435

JOB |

Energies

Energy Value Units
SCF Done: -1052.33253597 Eh
Zero-point correction 0.406800 Eh
Thermal correction to Energy 0.431926 Eh
Thermal correction to Enthalpy 0.432870 Eh
Thermal correction to Gibbs Free Energy 0.348255 Eh
Sum of electronic and zero-point Energies -1051.925736 Eh
Sum of electronic and thermal Energies -1051.900610 Eh
Sum of electronic and thermal Enthalpies -1051.899666 Eh
Sum of electronic and thermal Free Energies -1051.984281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0998 -0.1185 1.6215 5.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2639 -139.9752 -148.4517 -2.9956 0.3083 -0.8752

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