GENERAL INFO

Title: 000241630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H31NO2
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: -870.425537337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0163 -3.8292 4.5838 5.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2329 -121.2625 -138.6538 -0.0126 -0.0297 7.3893

JOB |

Energies

Energy Value Units
SCF Done: -870.425537371 Eh
Zero-point correction 0.447314 Eh
Thermal correction to Energy 0.472722 Eh
Thermal correction to Enthalpy 0.473667 Eh
Thermal correction to Gibbs Free Energy 0.388079 Eh
Sum of electronic and zero-point Energies -869.978223 Eh
Sum of electronic and thermal Energies -869.952815 Eh
Sum of electronic and thermal Enthalpies -869.951871 Eh
Sum of electronic and thermal Free Energies -870.037459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 3.8319 -4.5816 5.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2331 -121.5117 -139.0356 0.0120 0.0266 7.7065

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