GENERAL INFO

Title: 000169705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1013.79268753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6043 0.4566 -3.6428 4.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6947 -114.7075 -132.6656 11.7859 -0.6721 11.6051

JOB |

Energies

Energy Value Units
SCF Done: -1013.79270441 Eh
Zero-point correction 0.337751 Eh
Thermal correction to Energy 0.361213 Eh
Thermal correction to Enthalpy 0.362157 Eh
Thermal correction to Gibbs Free Energy 0.280823 Eh
Sum of electronic and zero-point Energies -1013.454953 Eh
Sum of electronic and thermal Energies -1013.431492 Eh
Sum of electronic and thermal Enthalpies -1013.430547 Eh
Sum of electronic and thermal Free Energies -1013.511882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6222 -0.2646 -3.6537 4.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0141 -111.0438 -136.1109 11.3687 -3.6168 7.4617

Report data Creative Commons License
This HTML file Creative Commons License