GENERAL INFO

Title: 000109341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 N 1 O 3
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: -870.615917017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1420 -0.0584 1.2451 1.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3467 -123.5742 -110.5113 0.6613 1.0816 -1.6832

JOB |

Energies

Energy Value Units
SCF Done: -870.615798886 Eh
Zero-point correction 0.464107 Eh
Thermal correction to Energy 0.489915 Eh
Thermal correction to Enthalpy 0.490859 Eh
Thermal correction to Gibbs Free Energy 0.403524 Eh
Sum of electronic and zero-point Energies -870.151692 Eh
Sum of electronic and thermal Energies -870.125884 Eh
Sum of electronic and thermal Enthalpies -870.124940 Eh
Sum of electronic and thermal Free Energies -870.212275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1387 0.1390 1.2386 1.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3307 -123.3396 -110.8181 1.0954 -1.0374 2.4998

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