GENERAL INFO

Title: 000056710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -997.315038627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3893 -2.7215 2.3192 3.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8198 -129.5943 -128.7718 10.1237 -4.8916 -4.7696

JOB |

Energies

Energy Value Units
SCF Done: -997.315047954 Eh
Zero-point correction 0.403626 Eh
Thermal correction to Energy 0.428723 Eh
Thermal correction to Enthalpy 0.429668 Eh
Thermal correction to Gibbs Free Energy 0.346329 Eh
Sum of electronic and zero-point Energies -996.911422 Eh
Sum of electronic and thermal Energies -996.886325 Eh
Sum of electronic and thermal Enthalpies -996.885380 Eh
Sum of electronic and thermal Free Energies -996.968719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8982 2.7031 -1.9512 3.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0543 -131.0921 -130.0255 -7.7916 3.5010 -3.9482

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