GENERAL INFO

Title: 000259055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29NO2
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: -793.159457888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1014 1.3929 1.7392 2.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3855 -117.2148 -114.1713 -0.9851 2.8253 -4.8397

JOB |

Energies

Energy Value Units
SCF Done: -793.159416125 Eh
Zero-point correction 0.420314 Eh
Thermal correction to Energy 0.441787 Eh
Thermal correction to Enthalpy 0.442731 Eh
Thermal correction to Gibbs Free Energy 0.366703 Eh
Sum of electronic and zero-point Energies -792.739102 Eh
Sum of electronic and thermal Energies -792.717629 Eh
Sum of electronic and thermal Enthalpies -792.716685 Eh
Sum of electronic and thermal Free Energies -792.792713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2568 1.3038 -1.7028 2.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1440 -117.5629 -114.2642 -0.7457 3.3350 4.5812

Report data Creative Commons License
This HTML file Creative Commons License