GENERAL INFO

Title: 000056490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 3 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: -976.392644548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5182 7.5409 5.1974 9.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2389 -130.9276 -131.3266 -2.5417 5.0358 -7.6761

JOB |

Energies

Energy Value Units
SCF Done: -976.392615815 Eh
Zero-point correction 0.406844 Eh
Thermal correction to Energy 0.431679 Eh
Thermal correction to Enthalpy 0.432623 Eh
Thermal correction to Gibbs Free Energy 0.351334 Eh
Sum of electronic and zero-point Energies -975.985772 Eh
Sum of electronic and thermal Energies -975.960937 Eh
Sum of electronic and thermal Enthalpies -975.959993 Eh
Sum of electronic and thermal Free Energies -976.041282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7434 9.6362 0.5987 9.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1970 -137.9091 -125.4713 5.2084 5.4239 -2.8400

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