GENERAL INFO

Title: 000277632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25NO
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: -601.410231636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4844 0.7084 0.9229 1.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9644 -91.0299 -85.4940 0.0841 -6.6456 -0.5765

JOB |

Energies

Energy Value Units
SCF Done: -601.410259877 Eh
Zero-point correction 0.353920 Eh
Thermal correction to Energy 0.370727 Eh
Thermal correction to Enthalpy 0.371671 Eh
Thermal correction to Gibbs Free Energy 0.309983 Eh
Sum of electronic and zero-point Energies -601.056340 Eh
Sum of electronic and thermal Energies -601.039533 Eh
Sum of electronic and thermal Enthalpies -601.038589 Eh
Sum of electronic and thermal Free Energies -601.100277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5629 -0.5737 -0.8868 1.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9864 -91.1285 -85.1449 -1.2918 6.1653 0.0578

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