GENERAL INFO

Title: 000101159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 N 1 O 1
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: -717.978637100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3639 -1.5687 -0.4725 1.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1688 -109.0846 -109.2570 11.9186 3.4509 -2.9016

JOB |

Energies

Energy Value Units
SCF Done: -717.978646019 Eh
Zero-point correction 0.413050 Eh
Thermal correction to Energy 0.434418 Eh
Thermal correction to Enthalpy 0.435362 Eh
Thermal correction to Gibbs Free Energy 0.358195 Eh
Sum of electronic and zero-point Energies -717.565596 Eh
Sum of electronic and thermal Energies -717.544228 Eh
Sum of electronic and thermal Enthalpies -717.543284 Eh
Sum of electronic and thermal Free Energies -717.620451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3771 1.5531 -0.5122 1.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8440 -109.2482 -109.4244 11.9861 -3.8050 2.9743

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