GENERAL INFO

Title: 000265146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166844
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: -596.655321182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3677 -3.6986 -0.9658 3.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2306 -79.7144 -86.5213 -4.0846 -3.0661 -1.2527

JOB |

Energies

Energy Value Units
SCF Done: -596.655328370 Eh
Zero-point correction 0.263344 Eh
Thermal correction to Energy 0.277810 Eh
Thermal correction to Enthalpy 0.278754 Eh
Thermal correction to Gibbs Free Energy 0.221781 Eh
Sum of electronic and zero-point Energies -596.391984 Eh
Sum of electronic and thermal Energies -596.377518 Eh
Sum of electronic and thermal Enthalpies -596.376574 Eh
Sum of electronic and thermal Free Energies -596.433548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3524 3.7008 -0.9626 3.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8828 -79.1574 -87.0691 -3.5377 2.4843 1.8605

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