GENERAL INFO

Title: 000239177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO
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: -405.202659981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3032 3.5825 0.4846 3.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5935 -58.6304 -57.4542 3.5613 -0.0067 -1.1639

JOB |

Energies

Energy Value Units
SCF Done: -405.202671409 Eh
Zero-point correction 0.210986 Eh
Thermal correction to Energy 0.222576 Eh
Thermal correction to Enthalpy 0.223521 Eh
Thermal correction to Gibbs Free Energy 0.174121 Eh
Sum of electronic and zero-point Energies -404.991686 Eh
Sum of electronic and thermal Energies -404.980095 Eh
Sum of electronic and thermal Enthalpies -404.979151 Eh
Sum of electronic and thermal Free Energies -405.028550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2349 3.6384 -0.0156 3.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5094 -59.0074 -57.1543 3.4734 -0.6021 -0.7465

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