GENERAL INFO

Title: 000294303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190149
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: -793.106768968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3801 -0.7927 -3.8449 5.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1547 -111.8561 -116.6066 -1.0826 -17.0299 -0.7535

JOB |

Energies

Energy Value Units
SCF Done: -793.106846287 Eh
Zero-point correction 0.415752 Eh
Thermal correction to Energy 0.439005 Eh
Thermal correction to Enthalpy 0.439950 Eh
Thermal correction to Gibbs Free Energy 0.359490 Eh
Sum of electronic and zero-point Energies -792.691094 Eh
Sum of electronic and thermal Energies -792.667841 Eh
Sum of electronic and thermal Enthalpies -792.666897 Eh
Sum of electronic and thermal Free Energies -792.747357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4919 3.4861 1.5786 5.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8432 -116.9839 -112.5955 13.2644 8.8019 -2.2703

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