GENERAL INFO

Title: 000027258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 3 O 1
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: -863.000575198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2043 -3.1101 -1.8852 4.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9069 -122.4438 -120.6670 -2.9549 -3.1405 -0.5515

JOB |

Energies

Energy Value Units
SCF Done: -863.000579011 Eh
Zero-point correction 0.386731 Eh
Thermal correction to Energy 0.407438 Eh
Thermal correction to Enthalpy 0.408382 Eh
Thermal correction to Gibbs Free Energy 0.335888 Eh
Sum of electronic and zero-point Energies -862.613848 Eh
Sum of electronic and thermal Energies -862.593141 Eh
Sum of electronic and thermal Enthalpies -862.592197 Eh
Sum of electronic and thermal Free Energies -862.664691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2234 -3.1253 1.8267 4.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1242 -122.4927 -120.7265 2.4638 -2.6795 0.6004

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