GENERAL INFO

Title: 000117459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 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: -868.241172232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5083 -3.3829 0.3872 3.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9533 -123.7904 -111.0012 -7.6592 7.2186 10.3714

JOB |

Energies

Energy Value Units
SCF Done: -868.241139648 Eh
Zero-point correction 0.419602 Eh
Thermal correction to Energy 0.444276 Eh
Thermal correction to Enthalpy 0.445220 Eh
Thermal correction to Gibbs Free Energy 0.359805 Eh
Sum of electronic and zero-point Energies -867.821538 Eh
Sum of electronic and thermal Energies -867.796864 Eh
Sum of electronic and thermal Enthalpies -867.795920 Eh
Sum of electronic and thermal Free Energies -867.881334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5784 2.9278 -1.6743 3.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1940 -114.1547 -121.5227 3.8043 -8.7788 12.2133

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