GENERAL INFO

Title: 000029763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 N 2 O 1
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: -812.477787788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2443 -0.3038 2.1642 2.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9102 -118.4807 -118.2012 6.6196 -11.1304 3.1690

JOB |

Energies

Energy Value Units
SCF Done: -812.477561549 Eh
Zero-point correction 0.461316 Eh
Thermal correction to Energy 0.482401 Eh
Thermal correction to Enthalpy 0.483345 Eh
Thermal correction to Gibbs Free Energy 0.409784 Eh
Sum of electronic and zero-point Energies -812.016245 Eh
Sum of electronic and thermal Energies -811.995160 Eh
Sum of electronic and thermal Enthalpies -811.994216 Eh
Sum of electronic and thermal Free Energies -812.067778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2576 0.6837 2.0740 2.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9281 -119.7362 -116.9632 8.7228 9.5768 -2.9129

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