GENERAL INFO

Title: 000225868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -788.605584356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1383 2.7380 -1.6669 3.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9161 -97.6634 -105.4372 3.8828 -6.4708 3.8022

JOB |

Energies

Energy Value Units
SCF Done: -788.605585345 Eh
Zero-point correction 0.345092 Eh
Thermal correction to Energy 0.364178 Eh
Thermal correction to Enthalpy 0.365123 Eh
Thermal correction to Gibbs Free Energy 0.298161 Eh
Sum of electronic and zero-point Energies -788.260494 Eh
Sum of electronic and thermal Energies -788.241407 Eh
Sum of electronic and thermal Enthalpies -788.240463 Eh
Sum of electronic and thermal Free Energies -788.307424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2575 2.6387 1.6705 3.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5596 -97.8846 -105.9568 -3.9571 -6.1774 -4.1945

Report data Creative Commons License
This HTML file Creative Commons License