GENERAL INFO

Title: 000240603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO
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: -442.067984052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4097 0.5820 1.6196 4.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8556 -54.6404 -60.5331 -0.1413 -3.9006 0.0394

JOB |

Energies

Energy Value Units
SCF Done: -442.067985128 Eh
Zero-point correction 0.201544 Eh
Thermal correction to Energy 0.209861 Eh
Thermal correction to Enthalpy 0.210805 Eh
Thermal correction to Gibbs Free Energy 0.168735 Eh
Sum of electronic and zero-point Energies -441.866441 Eh
Sum of electronic and thermal Energies -441.858124 Eh
Sum of electronic and thermal Enthalpies -441.857180 Eh
Sum of electronic and thermal Free Energies -441.899250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3999 -0.4608 1.6839 4.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0950 -54.6464 -60.6067 0.3234 4.0997 -0.2317

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