GENERAL INFO

Title: 000020162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -959.299683224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0114 1.8341 0.2258 1.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5063 -135.2139 -135.7573 -2.1396 -2.4602 1.1757

JOB |

Energies

Energy Value Units
SCF Done: -959.299637192 Eh
Zero-point correction 0.403504 Eh
Thermal correction to Energy 0.424621 Eh
Thermal correction to Enthalpy 0.425565 Eh
Thermal correction to Gibbs Free Energy 0.350955 Eh
Sum of electronic and zero-point Energies -958.896133 Eh
Sum of electronic and thermal Energies -958.875017 Eh
Sum of electronic and thermal Enthalpies -958.874072 Eh
Sum of electronic and thermal Free Energies -958.948682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0239 -1.8323 -0.2396 1.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4468 -134.7083 -136.4778 -2.6805 1.3281 -1.0224

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