GENERAL INFO

Title: 000182879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -1090.13690712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0611 2.7343 0.9664 2.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0792 -136.3895 -130.6080 11.6159 -0.5044 11.5485

JOB |

Energies

Energy Value Units
SCF Done: -1090.13698404 Eh
Zero-point correction 0.365936 Eh
Thermal correction to Energy 0.389273 Eh
Thermal correction to Enthalpy 0.390217 Eh
Thermal correction to Gibbs Free Energy 0.312970 Eh
Sum of electronic and zero-point Energies -1089.771048 Eh
Sum of electronic and thermal Energies -1089.747711 Eh
Sum of electronic and thermal Enthalpies -1089.746767 Eh
Sum of electronic and thermal Free Energies -1089.824014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0198 -2.7486 -0.9265 2.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0789 -132.8707 -130.9203 -14.3369 0.7149 8.3002

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