GENERAL INFO

Title: 000106587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 31 N 1 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: -794.329852851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0493 -1.5094 -0.5418 1.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7022 -119.6004 -114.1685 -10.0361 -3.2289 0.5186

JOB |

Energies

Energy Value Units
SCF Done: -794.329739452 Eh
Zero-point correction 0.437962 Eh
Thermal correction to Energy 0.460246 Eh
Thermal correction to Enthalpy 0.461190 Eh
Thermal correction to Gibbs Free Energy 0.382303 Eh
Sum of electronic and zero-point Energies -793.891777 Eh
Sum of electronic and thermal Energies -793.869494 Eh
Sum of electronic and thermal Enthalpies -793.868550 Eh
Sum of electronic and thermal Free Energies -793.947436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0473 -1.4142 0.7565 1.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6891 -119.6569 -114.1850 9.6171 -4.7342 0.3425

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