GENERAL INFO

Title: 000128219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 N 3 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: -1318.47880332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0444 -0.8070 0.9344 2.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8854 -154.7835 -155.7549 -3.0381 4.6805 -3.1088

JOB |

Energies

Energy Value Units
SCF Done: -1318.47875632 Eh
Zero-point correction 0.483376 Eh
Thermal correction to Energy 0.514306 Eh
Thermal correction to Enthalpy 0.515250 Eh
Thermal correction to Gibbs Free Energy 0.416603 Eh
Sum of electronic and zero-point Energies -1317.995380 Eh
Sum of electronic and thermal Energies -1317.964451 Eh
Sum of electronic and thermal Enthalpies -1317.963506 Eh
Sum of electronic and thermal Free Energies -1318.062154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0952 0.2616 -1.1157 2.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0051 -157.9160 -152.6730 1.5783 -3.4769 -1.6564

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