GENERAL INFO

Title: 000108634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 N 2 O 5
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: -1189.56802355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5950 -0.6608 1.2266 13.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5890 -132.3479 -138.5162 1.8581 -4.9119 5.4564

JOB |

Energies

Energy Value Units
SCF Done: -1189.56796349 Eh
Zero-point correction 0.497816 Eh
Thermal correction to Energy 0.527099 Eh
Thermal correction to Enthalpy 0.528044 Eh
Thermal correction to Gibbs Free Energy 0.432349 Eh
Sum of electronic and zero-point Energies -1189.070148 Eh
Sum of electronic and thermal Energies -1189.040864 Eh
Sum of electronic and thermal Enthalpies -1189.039920 Eh
Sum of electronic and thermal Free Energies -1189.135615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2352 -0.7865 -2.3256 13.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7275 -129.2093 -140.6748 -2.2361 -9.2326 1.8012

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