GENERAL INFO

Title: 000048910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 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: -923.346743353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0770 -1.0258 2.5418 3.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0182 -135.6962 -127.8311 0.9099 -0.7243 3.8456

JOB |

Energies

Energy Value Units
SCF Done: -923.346733062 Eh
Zero-point correction 0.423945 Eh
Thermal correction to Energy 0.447780 Eh
Thermal correction to Enthalpy 0.448724 Eh
Thermal correction to Gibbs Free Energy 0.368635 Eh
Sum of electronic and zero-point Energies -922.922788 Eh
Sum of electronic and thermal Energies -922.898953 Eh
Sum of electronic and thermal Enthalpies -922.898009 Eh
Sum of electronic and thermal Free Energies -922.978098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0506 1.1343 2.5170 3.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8977 -136.1520 -127.6249 1.5497 0.9474 -3.9455

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