GENERAL INFO

Title: 000120959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92805
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: -1052.28512754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3530 1.1876 0.7597 1.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5949 -121.7365 -146.2844 14.2125 3.8779 7.0471

JOB |

Energies

Energy Value Units
SCF Done: -1052.28513943 Eh
Zero-point correction 0.409276 Eh
Thermal correction to Energy 0.432399 Eh
Thermal correction to Enthalpy 0.433343 Eh
Thermal correction to Gibbs Free Energy 0.353772 Eh
Sum of electronic and zero-point Energies -1051.875864 Eh
Sum of electronic and thermal Energies -1051.852740 Eh
Sum of electronic and thermal Enthalpies -1051.851796 Eh
Sum of electronic and thermal Free Energies -1051.931367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3894 -1.1888 0.6885 1.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7377 -120.0083 -147.0752 13.6213 -2.8038 -5.4729

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