GENERAL INFO

Title: 000030777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 3 O 2
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: -901.336512240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4038 6.0254 -1.1208 7.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8873 -127.0064 -129.2118 10.1375 -7.4150 3.8051

JOB |

Energies

Energy Value Units
SCF Done: -901.336501085 Eh
Zero-point correction 0.405239 Eh
Thermal correction to Energy 0.428779 Eh
Thermal correction to Enthalpy 0.429723 Eh
Thermal correction to Gibbs Free Energy 0.351429 Eh
Sum of electronic and zero-point Energies -900.931262 Eh
Sum of electronic and thermal Energies -900.907723 Eh
Sum of electronic and thermal Enthalpies -900.906778 Eh
Sum of electronic and thermal Free Energies -900.985072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1013 -6.0838 1.5881 7.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1680 -126.9834 -129.5508 -9.9797 8.4901 3.3546

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