GENERAL INFO

Title: 000096440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 1 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: -794.091505842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4293 -0.0872 0.0009 0.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3159 -118.2209 -119.6564 -1.8395 -0.0213 -0.1016

JOB |

Energies

Energy Value Units
SCF Done: -794.091502210 Eh
Zero-point correction 0.425347 Eh
Thermal correction to Energy 0.447647 Eh
Thermal correction to Enthalpy 0.448591 Eh
Thermal correction to Gibbs Free Energy 0.369659 Eh
Sum of electronic and zero-point Energies -793.666155 Eh
Sum of electronic and thermal Energies -793.643855 Eh
Sum of electronic and thermal Enthalpies -793.642911 Eh
Sum of electronic and thermal Free Energies -793.721844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4293 -0.0871 -0.0015 0.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9951 -118.2188 -119.6605 -1.8636 -0.0758 -0.0640

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