GENERAL INFO

Title: 000259056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO2
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: -714.657379535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3639 1.8460 1.7313 2.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1917 -96.9239 -101.0889 -6.6853 -1.6921 -6.7511

JOB |

Energies

Energy Value Units
SCF Done: -714.657333767 Eh
Zero-point correction 0.364145 Eh
Thermal correction to Energy 0.382866 Eh
Thermal correction to Enthalpy 0.383810 Eh
Thermal correction to Gibbs Free Energy 0.314787 Eh
Sum of electronic and zero-point Energies -714.293189 Eh
Sum of electronic and thermal Energies -714.274468 Eh
Sum of electronic and thermal Enthalpies -714.273523 Eh
Sum of electronic and thermal Free Energies -714.342547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8309 -1.6804 -1.7385 2.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3117 -93.6970 -101.3869 5.6153 3.3905 -5.9417

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