GENERAL INFO

Title: 000260526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO
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: -519.322283567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3415 2.3213 0.1775 2.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4812 -70.5619 -72.7054 11.8349 -2.0794 -2.0945

JOB |

Energies

Energy Value Units
SCF Done: -519.322299293 Eh
Zero-point correction 0.229530 Eh
Thermal correction to Energy 0.242685 Eh
Thermal correction to Enthalpy 0.243629 Eh
Thermal correction to Gibbs Free Energy 0.187674 Eh
Sum of electronic and zero-point Energies -519.092769 Eh
Sum of electronic and thermal Energies -519.079614 Eh
Sum of electronic and thermal Enthalpies -519.078670 Eh
Sum of electronic and thermal Free Energies -519.134626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4368 1.6421 -1.5680 2.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9373 -68.8804 -73.6049 -9.9533 5.5205 -1.0506

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