GENERAL INFO

Title: 000246409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO5
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: -1013.79464580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5520 -0.9757 0.7018 1.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8722 -124.5356 -117.4285 1.0480 -6.5532 10.6085

JOB |

Energies

Energy Value Units
SCF Done: -1013.79458430 Eh
Zero-point correction 0.340149 Eh
Thermal correction to Energy 0.362370 Eh
Thermal correction to Enthalpy 0.363314 Eh
Thermal correction to Gibbs Free Energy 0.286382 Eh
Sum of electronic and zero-point Energies -1013.454436 Eh
Sum of electronic and thermal Energies -1013.432214 Eh
Sum of electronic and thermal Enthalpies -1013.431270 Eh
Sum of electronic and thermal Free Energies -1013.508202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4868 -0.1049 -1.2762 1.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6937 -110.1215 -130.9088 3.8752 -6.9435 -0.9254

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