GENERAL INFO

Title: 000212902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H27NO3
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: -790.989899560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7433 -0.0910 -0.4420 2.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5354 -104.2588 -119.2629 -6.0841 7.0680 1.2733

JOB |

Energies

Energy Value Units
SCF Done: -790.989720607 Eh
Zero-point correction 0.388046 Eh
Thermal correction to Energy 0.408962 Eh
Thermal correction to Enthalpy 0.409906 Eh
Thermal correction to Gibbs Free Energy 0.336232 Eh
Sum of electronic and zero-point Energies -790.601674 Eh
Sum of electronic and thermal Energies -790.580759 Eh
Sum of electronic and thermal Enthalpies -790.579815 Eh
Sum of electronic and thermal Free Energies -790.653488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7764 0.0683 -0.1276 2.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6555 -117.6868 -107.7962 -6.5799 2.8058 -6.9478

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