GENERAL INFO

Title: 000166943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 6
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: -1206.62925212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 -0.0050 0.5350 0.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2678 -136.2818 -147.3743 0.0834 0.1133 0.1590

JOB |

Energies

Energy Value Units
SCF Done: -1206.62922896 Eh
Zero-point correction 0.424525 Eh
Thermal correction to Energy 0.453806 Eh
Thermal correction to Enthalpy 0.454750 Eh
Thermal correction to Gibbs Free Energy 0.356253 Eh
Sum of electronic and zero-point Energies -1206.204703 Eh
Sum of electronic and thermal Energies -1206.175423 Eh
Sum of electronic and thermal Enthalpies -1206.174479 Eh
Sum of electronic and thermal Free Energies -1206.272976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0080 0.5350 0.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2320 -136.3188 -147.4137 -0.0723 -0.1674 0.0577

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