GENERAL INFO

Title: 000216097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126939
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: -601.405334035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3004 -0.2193 2.0903 2.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3838 -86.6896 -90.4512 1.2376 -7.2706 2.8019

JOB |

Energies

Energy Value Units
SCF Done: -601.405337033 Eh
Zero-point correction 0.352244 Eh
Thermal correction to Energy 0.369287 Eh
Thermal correction to Enthalpy 0.370231 Eh
Thermal correction to Gibbs Free Energy 0.306238 Eh
Sum of electronic and zero-point Energies -601.053093 Eh
Sum of electronic and thermal Energies -601.036050 Eh
Sum of electronic and thermal Enthalpies -601.035106 Eh
Sum of electronic and thermal Free Energies -601.099099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3231 -0.9083 -1.8806 2.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4342 -88.7217 -88.2612 -3.7636 -6.3738 -3.0531

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