GENERAL INFO

Title: 000091885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 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: -756.056226323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4163 0.1765 -3.3302 3.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9257 -111.9291 -119.1579 0.1860 -0.2930 -1.5930

JOB |

Energies

Energy Value Units
SCF Done: -756.056097728 Eh
Zero-point correction 0.423591 Eh
Thermal correction to Energy 0.442410 Eh
Thermal correction to Enthalpy 0.443354 Eh
Thermal correction to Gibbs Free Energy 0.376920 Eh
Sum of electronic and zero-point Energies -755.632507 Eh
Sum of electronic and thermal Energies -755.613688 Eh
Sum of electronic and thermal Enthalpies -755.612744 Eh
Sum of electronic and thermal Free Energies -755.679178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3140 0.2931 -3.3642 3.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9066 -111.9262 -119.4175 -0.3868 -0.0985 -1.5229

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