GENERAL INFO

Title: 000239357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154018
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: -790.987814410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7256 2.5210 1.1288 2.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5870 -98.6006 -109.1284 -19.9043 -0.5013 -1.0870

JOB |

Energies

Energy Value Units
SCF Done: -790.987749149 Eh
Zero-point correction 0.388369 Eh
Thermal correction to Energy 0.409595 Eh
Thermal correction to Enthalpy 0.410539 Eh
Thermal correction to Gibbs Free Energy 0.334114 Eh
Sum of electronic and zero-point Energies -790.599381 Eh
Sum of electronic and thermal Energies -790.578154 Eh
Sum of electronic and thermal Enthalpies -790.577210 Eh
Sum of electronic and thermal Free Energies -790.653635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7343 2.3198 -1.4956 2.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4917 -98.2357 -109.2500 19.8794 -3.5501 -0.4331

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