GENERAL INFO

Title: 000209613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -832.353541582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6382 -2.1290 1.2471 2.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5548 -128.6962 -118.4904 -6.2287 2.5024 4.3019

JOB |

Energies

Energy Value Units
SCF Done: -832.353402536 Eh
Zero-point correction 0.446305 Eh
Thermal correction to Energy 0.467496 Eh
Thermal correction to Enthalpy 0.468440 Eh
Thermal correction to Gibbs Free Energy 0.397148 Eh
Sum of electronic and zero-point Energies -831.907098 Eh
Sum of electronic and thermal Energies -831.885906 Eh
Sum of electronic and thermal Enthalpies -831.884962 Eh
Sum of electronic and thermal Free Energies -831.956254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4643 -2.2434 1.1178 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7638 -129.9337 -118.0238 -5.1878 1.3210 3.8593

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