GENERAL INFO

Title: 000054502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34754
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: -997.285160360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0212 4.5129 0.5687 4.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5138 -125.5375 -134.4889 -4.8183 -5.4536 6.3710

JOB |

Energies

Energy Value Units
SCF Done: -997.285131580 Eh
Zero-point correction 0.408407 Eh
Thermal correction to Energy 0.430176 Eh
Thermal correction to Enthalpy 0.431120 Eh
Thermal correction to Gibbs Free Energy 0.355360 Eh
Sum of electronic and zero-point Energies -996.876724 Eh
Sum of electronic and thermal Energies -996.854956 Eh
Sum of electronic and thermal Enthalpies -996.854011 Eh
Sum of electronic and thermal Free Energies -996.929771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0160 4.5446 -0.1863 4.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4874 -125.3241 -135.5199 5.9997 -4.9698 -5.6048

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