GENERAL INFO

Title: 000297708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H27NO
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: -716.827412759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6145 -0.8454 -2.2873 4.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8484 -104.9117 -105.7565 -6.2445 -10.2574 -5.8613

JOB |

Energies

Energy Value Units
SCF Done: -716.827440030 Eh
Zero-point correction 0.395912 Eh
Thermal correction to Energy 0.412275 Eh
Thermal correction to Enthalpy 0.413220 Eh
Thermal correction to Gibbs Free Energy 0.351391 Eh
Sum of electronic and zero-point Energies -716.431528 Eh
Sum of electronic and thermal Energies -716.415165 Eh
Sum of electronic and thermal Enthalpies -716.414220 Eh
Sum of electronic and thermal Free Energies -716.476049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7064 -0.2936 2.2777 4.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3391 -102.9585 -106.7610 3.2433 -10.6891 4.7697

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