GENERAL INFO

Title: 000057735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100242
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: -959.227655269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5249 -2.9330 -0.0703 4.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3919 -122.0838 -127.5053 -6.5507 1.2043 -5.7294

JOB |

Energies

Energy Value Units
SCF Done: -959.227622765 Eh
Zero-point correction 0.399529 Eh
Thermal correction to Energy 0.423542 Eh
Thermal correction to Enthalpy 0.424487 Eh
Thermal correction to Gibbs Free Energy 0.341187 Eh
Sum of electronic and zero-point Energies -958.828094 Eh
Sum of electronic and thermal Energies -958.804080 Eh
Sum of electronic and thermal Enthalpies -958.803136 Eh
Sum of electronic and thermal Free Energies -958.886436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6740 2.6028 0.8727 4.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3108 -119.1632 -130.6034 7.6706 1.9700 -3.8670

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