GENERAL INFO

Title: 000041591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27311
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: -997.290007661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0377 4.2281 -0.7516 4.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4889 -128.7562 -135.4081 -6.2772 -1.8851 2.0357

JOB |

Energies

Energy Value Units
SCF Done: -997.290031817 Eh
Zero-point correction 0.408883 Eh
Thermal correction to Energy 0.431620 Eh
Thermal correction to Enthalpy 0.432564 Eh
Thermal correction to Gibbs Free Energy 0.353456 Eh
Sum of electronic and zero-point Energies -996.881149 Eh
Sum of electronic and thermal Energies -996.858412 Eh
Sum of electronic and thermal Enthalpies -996.857468 Eh
Sum of electronic and thermal Free Energies -996.936575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2168 4.1641 0.8350 4.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5006 -130.0199 -135.3936 5.7346 -1.0207 -1.5005

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