GENERAL INFO

Title: 000236779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO
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: -639.482573416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4828 -0.7566 -2.4609 6.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0165 -91.5810 -98.3786 0.7110 -11.2960 -3.6700

JOB |

Energies

Energy Value Units
SCF Done: -639.482566483 Eh
Zero-point correction 0.355622 Eh
Thermal correction to Energy 0.375290 Eh
Thermal correction to Enthalpy 0.376234 Eh
Thermal correction to Gibbs Free Energy 0.305289 Eh
Sum of electronic and zero-point Energies -639.126945 Eh
Sum of electronic and thermal Energies -639.107277 Eh
Sum of electronic and thermal Enthalpies -639.106333 Eh
Sum of electronic and thermal Free Energies -639.177277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5949 1.9364 1.2790 6.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7231 -94.7408 -95.9722 -12.0440 -4.4429 -0.5849

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