GENERAL INFO

Title: 000221447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO
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: -596.673341915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0254 4.0823 -0.3067 4.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3266 -95.8267 -79.1433 -4.5399 -1.2113 -1.2492

JOB |

Energies

Energy Value Units
SCF Done: -596.673290327 Eh
Zero-point correction 0.264535 Eh
Thermal correction to Energy 0.279147 Eh
Thermal correction to Enthalpy 0.280091 Eh
Thermal correction to Gibbs Free Energy 0.219365 Eh
Sum of electronic and zero-point Energies -596.408755 Eh
Sum of electronic and thermal Energies -596.394143 Eh
Sum of electronic and thermal Enthalpies -596.393199 Eh
Sum of electronic and thermal Free Energies -596.453925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2522 -3.7473 1.4832 4.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3269 -94.2633 -81.1845 4.1752 0.3766 4.2854

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