GENERAL INFO

Title: 000289865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO3
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: -750.540610079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0836 -4.1860 0.1076 6.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6452 -101.2907 -100.6965 -2.6067 -1.0178 0.0851

JOB |

Energies

Energy Value Units
SCF Done: -750.540559098 Eh
Zero-point correction 0.340114 Eh
Thermal correction to Energy 0.358032 Eh
Thermal correction to Enthalpy 0.358976 Eh
Thermal correction to Gibbs Free Energy 0.293853 Eh
Sum of electronic and zero-point Energies -750.200445 Eh
Sum of electronic and thermal Energies -750.182527 Eh
Sum of electronic and thermal Enthalpies -750.181583 Eh
Sum of electronic and thermal Free Energies -750.246706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1638 -3.9796 0.9381 6.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4985 -101.3862 -100.8347 2.1164 -2.0290 0.4096

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