GENERAL INFO

Title: 000130466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1090.97787463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7335 1.6470 3.6266 4.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6182 -138.2792 -131.9578 11.1693 5.8550 0.5772

JOB |

Energies

Energy Value Units
SCF Done: -1090.97788936 Eh
Zero-point correction 0.373777 Eh
Thermal correction to Energy 0.397719 Eh
Thermal correction to Enthalpy 0.398663 Eh
Thermal correction to Gibbs Free Energy 0.319261 Eh
Sum of electronic and zero-point Energies -1090.604113 Eh
Sum of electronic and thermal Energies -1090.580170 Eh
Sum of electronic and thermal Enthalpies -1090.579226 Eh
Sum of electronic and thermal Free Energies -1090.658629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8012 -2.6032 2.9748 4.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6991 -137.1017 -133.3678 12.5512 -2.5089 -1.5939

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