GENERAL INFO

Title: 000105733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1015.80484503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9513 -1.8124 -1.9831 2.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9648 -100.0667 -134.8690 -9.0923 0.2335 1.3515

JOB |

Energies

Energy Value Units
SCF Done: -1015.80478285 Eh
Zero-point correction 0.435421 Eh
Thermal correction to Energy 0.459994 Eh
Thermal correction to Enthalpy 0.460938 Eh
Thermal correction to Gibbs Free Energy 0.378888 Eh
Sum of electronic and zero-point Energies -1015.369362 Eh
Sum of electronic and thermal Energies -1015.344789 Eh
Sum of electronic and thermal Enthalpies -1015.343845 Eh
Sum of electronic and thermal Free Energies -1015.425895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4651 2.3289 -0.0581 2.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1874 -101.5429 -135.6921 -5.9491 -0.5482 0.0567

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