GENERAL INFO

Title: 000038274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 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: -833.522295756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1687 -0.0205 1.8106 2.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6850 -115.9549 -125.7521 -4.1258 -2.2383 1.2020

JOB |

Energies

Energy Value Units
SCF Done: -833.522168989 Eh
Zero-point correction 0.464376 Eh
Thermal correction to Energy 0.488862 Eh
Thermal correction to Enthalpy 0.489806 Eh
Thermal correction to Gibbs Free Energy 0.409334 Eh
Sum of electronic and zero-point Energies -833.057793 Eh
Sum of electronic and thermal Energies -833.033307 Eh
Sum of electronic and thermal Enthalpies -833.032363 Eh
Sum of electronic and thermal Free Energies -833.112835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3132 0.8216 -1.4988 2.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2495 -121.4343 -122.4264 -0.0808 -5.9396 0.7956

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