GENERAL INFO

Title: 000171599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 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: -754.817307286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1401 0.7394 0.0684 1.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0320 -111.2850 -113.6580 0.4943 1.5845 1.3202

JOB |

Energies

Energy Value Units
SCF Done: -754.817275665 Eh
Zero-point correction 0.395506 Eh
Thermal correction to Energy 0.416538 Eh
Thermal correction to Enthalpy 0.417483 Eh
Thermal correction to Gibbs Free Energy 0.344122 Eh
Sum of electronic and zero-point Energies -754.421769 Eh
Sum of electronic and thermal Energies -754.400737 Eh
Sum of electronic and thermal Enthalpies -754.399793 Eh
Sum of electronic and thermal Free Energies -754.473154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1376 0.7179 0.2070 1.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2240 -111.7515 -113.2489 0.3204 1.4811 1.5788

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