GENERAL INFO

Title: 000203440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 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: -1210.21471431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3150 0.7655 -2.3130 2.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1505 -147.2814 -154.0524 6.2971 -0.6190 3.6664

JOB |

Energies

Energy Value Units
SCF Done: -1210.21473114 Eh
Zero-point correction 0.494483 Eh
Thermal correction to Energy 0.521981 Eh
Thermal correction to Enthalpy 0.522926 Eh
Thermal correction to Gibbs Free Energy 0.435882 Eh
Sum of electronic and zero-point Energies -1209.720248 Eh
Sum of electronic and thermal Energies -1209.692750 Eh
Sum of electronic and thermal Enthalpies -1209.691805 Eh
Sum of electronic and thermal Free Energies -1209.778849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4925 -0.1563 -2.4015 2.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6984 -145.2242 -156.1457 5.8387 1.0712 -2.1243

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