GENERAL INFO

Title: 000162231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 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: -978.595696140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6048 -3.2358 2.6388 4.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7619 -130.5809 -135.2335 -16.7809 10.4816 -0.6381

JOB |

Energies

Energy Value Units
SCF Done: -978.595680873 Eh
Zero-point correction 0.439091 Eh
Thermal correction to Energy 0.464627 Eh
Thermal correction to Enthalpy 0.465571 Eh
Thermal correction to Gibbs Free Energy 0.378543 Eh
Sum of electronic and zero-point Energies -978.156590 Eh
Sum of electronic and thermal Energies -978.131054 Eh
Sum of electronic and thermal Enthalpies -978.130110 Eh
Sum of electronic and thermal Free Energies -978.217138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6094 -3.2912 -2.5653 4.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6950 -130.3185 -135.8544 18.0582 9.9621 0.1739

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