GENERAL INFO

Title: 000058757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 N 2 O 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -885.895148012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8344 2.4089 -1.0821 3.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
73.9866 -89.1824 -105.6710 6.6064 15.7912 3.3079

JOB |

Energies

Energy Value Units
SCF Done: -885.895142134 Eh
Zero-point correction 0.445545 Eh
Thermal correction to Energy 0.468932 Eh
Thermal correction to Enthalpy 0.469877 Eh
Thermal correction to Gibbs Free Energy 0.391965 Eh
Sum of electronic and zero-point Energies -885.449597 Eh
Sum of electronic and thermal Energies -885.426210 Eh
Sum of electronic and thermal Enthalpies -885.425266 Eh
Sum of electronic and thermal Free Energies -885.503177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0355 -2.7359 1.2916 4.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
74.2319 -88.9478 -105.8010 -7.1591 -14.8365 3.1283

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