GENERAL INFO

Title: 000217583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135006
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: -1013.69088406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3051 0.2290 -6.5442 6.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9046 -112.9743 -130.2367 6.0281 0.3432 2.0497

JOB |

Energies

Energy Value Units
SCF Done: -1013.69089432 Eh
Zero-point correction 0.341186 Eh
Thermal correction to Energy 0.363129 Eh
Thermal correction to Enthalpy 0.364073 Eh
Thermal correction to Gibbs Free Energy 0.289188 Eh
Sum of electronic and zero-point Energies -1013.349708 Eh
Sum of electronic and thermal Energies -1013.327765 Eh
Sum of electronic and thermal Enthalpies -1013.326821 Eh
Sum of electronic and thermal Free Energies -1013.401707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6785 4.4654 4.7508 6.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5844 -122.4566 -122.5998 -1.8799 4.3171 -7.2075

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