GENERAL INFO

Title: 000222576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132538
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: -596.675836248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5832 3.4061 -0.9522 3.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2705 -85.6241 -86.5469 1.6303 -2.4756 -3.3521

JOB |

Energies

Energy Value Units
SCF Done: -596.675763626 Eh
Zero-point correction 0.263254 Eh
Thermal correction to Energy 0.277718 Eh
Thermal correction to Enthalpy 0.278662 Eh
Thermal correction to Gibbs Free Energy 0.220525 Eh
Sum of electronic and zero-point Energies -596.412510 Eh
Sum of electronic and thermal Energies -596.398046 Eh
Sum of electronic and thermal Enthalpies -596.397101 Eh
Sum of electronic and thermal Free Energies -596.455238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5934 -3.5205 -0.3214 3.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5363 -84.5976 -87.6416 1.3042 2.2496 3.1011

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