GENERAL INFO

Title: 000034377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 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: -716.766951965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8515 1.4170 -2.2958 2.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4079 -105.7215 -115.0553 2.4827 -5.6501 5.9572

JOB |

Energies

Energy Value Units
SCF Done: -716.766976051 Eh
Zero-point correction 0.390838 Eh
Thermal correction to Energy 0.410437 Eh
Thermal correction to Enthalpy 0.411382 Eh
Thermal correction to Gibbs Free Energy 0.343058 Eh
Sum of electronic and zero-point Energies -716.376138 Eh
Sum of electronic and thermal Energies -716.356539 Eh
Sum of electronic and thermal Enthalpies -716.355594 Eh
Sum of electronic and thermal Free Energies -716.423918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8692 1.2574 -2.3810 2.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5882 -105.0041 -115.7268 2.2159 -6.0452 5.2958

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