GENERAL INFO

Title: 000230952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO4
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: -862.420447996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3114 -5.3143 1.3514 5.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4248 -110.7393 -112.5219 11.1936 -2.4282 -0.0998

JOB |

Energies

Energy Value Units
SCF Done: -862.420432466 Eh
Zero-point correction 0.326822 Eh
Thermal correction to Energy 0.345031 Eh
Thermal correction to Enthalpy 0.345975 Eh
Thermal correction to Gibbs Free Energy 0.280329 Eh
Sum of electronic and zero-point Energies -862.093610 Eh
Sum of electronic and thermal Energies -862.075401 Eh
Sum of electronic and thermal Enthalpies -862.074457 Eh
Sum of electronic and thermal Free Energies -862.140103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2658 5.2647 1.5709 5.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7700 -111.1815 -112.2740 10.7066 3.0771 0.5239

Report data Creative Commons License
This HTML file Creative Commons License