GENERAL INFO

Title: 000232330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139257
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: -596.625570428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3161 -0.7454 0.4422 0.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1112 -83.2625 -81.2293 -5.4411 0.0389 2.3446

JOB |

Energies

Energy Value Units
SCF Done: -596.625511517 Eh
Zero-point correction 0.266154 Eh
Thermal correction to Energy 0.279345 Eh
Thermal correction to Enthalpy 0.280289 Eh
Thermal correction to Gibbs Free Energy 0.226128 Eh
Sum of electronic and zero-point Energies -596.359357 Eh
Sum of electronic and thermal Energies -596.346166 Eh
Sum of electronic and thermal Enthalpies -596.345222 Eh
Sum of electronic and thermal Free Energies -596.399384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1700 -0.7687 -0.4812 0.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8399 -84.9632 -81.5366 4.1905 -0.1408 -2.2488

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