GENERAL INFO

Title: 000046602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -939.735774014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7195 2.0217 0.7157 13.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.2336 -106.6904 -116.9561 4.7089 -1.3137 -5.4590

JOB |

Energies

Energy Value Units
SCF Done: -939.735738356 Eh
Zero-point correction 0.425820 Eh
Thermal correction to Energy 0.449214 Eh
Thermal correction to Enthalpy 0.450158 Eh
Thermal correction to Gibbs Free Energy 0.370978 Eh
Sum of electronic and zero-point Energies -939.309918 Eh
Sum of electronic and thermal Energies -939.286525 Eh
Sum of electronic and thermal Enthalpies -939.285580 Eh
Sum of electronic and thermal Free Energies -939.364760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6151 -2.4270 0.7467 12.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5305 -104.8857 -118.1338 9.5177 1.7967 4.3232

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