GENERAL INFO

Title: 000115715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89939
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: -1013.73282076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3093 2.7071 -3.2762 4.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5915 -130.1579 -121.6469 2.6267 -3.7758 4.5930

JOB |

Energies

Energy Value Units
SCF Done: -1013.73278731 Eh
Zero-point correction 0.340780 Eh
Thermal correction to Energy 0.363093 Eh
Thermal correction to Enthalpy 0.364037 Eh
Thermal correction to Gibbs Free Energy 0.288501 Eh
Sum of electronic and zero-point Energies -1013.392007 Eh
Sum of electronic and thermal Energies -1013.369694 Eh
Sum of electronic and thermal Enthalpies -1013.368750 Eh
Sum of electronic and thermal Free Energies -1013.444287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3109 3.3098 2.6653 4.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2842 -131.3301 -121.4993 -4.1167 -2.7286 -3.6188

Report data Creative Commons License
This HTML file Creative Commons License