GENERAL INFO

Title: 000059890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -977.448529491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7835 1.6668 6.3245 6.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5556 -135.8935 -132.2034 12.2805 8.5083 3.4872

JOB |

Energies

Energy Value Units
SCF Done: -977.448442225 Eh
Zero-point correction 0.417746 Eh
Thermal correction to Energy 0.441760 Eh
Thermal correction to Enthalpy 0.442704 Eh
Thermal correction to Gibbs Free Energy 0.359340 Eh
Sum of electronic and zero-point Energies -977.030697 Eh
Sum of electronic and thermal Energies -977.006682 Eh
Sum of electronic and thermal Enthalpies -977.005738 Eh
Sum of electronic and thermal Free Energies -977.089103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7760 -6.5232 -0.4959 6.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0405 -131.4372 -137.1378 11.1683 10.4815 3.1578

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