GENERAL INFO

Title: 000265362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166693
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: -714.580638626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2230 -0.8236 1.3729 1.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6797 -102.6620 -100.9256 -4.0198 0.2685 -1.6908

JOB |

Energies

Energy Value Units
SCF Done: -714.580580719 Eh
Zero-point correction 0.360232 Eh
Thermal correction to Energy 0.380245 Eh
Thermal correction to Enthalpy 0.381190 Eh
Thermal correction to Gibbs Free Energy 0.306914 Eh
Sum of electronic and zero-point Energies -714.220349 Eh
Sum of electronic and thermal Energies -714.200335 Eh
Sum of electronic and thermal Enthalpies -714.199391 Eh
Sum of electronic and thermal Free Energies -714.273666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2273 1.5985 -0.0790 1.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8435 -99.9539 -103.6409 2.8166 3.3016 -0.0350

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