GENERAL INFO

Title: 000058322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -1012.58184849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0732 0.9541 0.9063 1.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6282 -117.7987 -123.5407 0.2735 -3.3929 3.4384

JOB |

Energies

Energy Value Units
SCF Done: -1012.58184944 Eh
Zero-point correction 0.319566 Eh
Thermal correction to Energy 0.340223 Eh
Thermal correction to Enthalpy 0.341167 Eh
Thermal correction to Gibbs Free Energy 0.267801 Eh
Sum of electronic and zero-point Energies -1012.262284 Eh
Sum of electronic and thermal Energies -1012.241626 Eh
Sum of electronic and thermal Enthalpies -1012.240682 Eh
Sum of electronic and thermal Free Energies -1012.314048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0922 0.8893 -0.9683 1.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7330 -118.3570 -122.7556 -0.7447 -3.5924 -3.8263

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