GENERAL INFO

Title: 000279448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO
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: -443.190175484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3166 -0.0292 0.0877 1.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9495 -62.7235 -62.0176 -0.7063 -1.8163 0.2209

JOB |

Energies

Energy Value Units
SCF Done: -443.190141638 Eh
Zero-point correction 0.217997 Eh
Thermal correction to Energy 0.228793 Eh
Thermal correction to Enthalpy 0.229737 Eh
Thermal correction to Gibbs Free Energy 0.182641 Eh
Sum of electronic and zero-point Energies -442.972144 Eh
Sum of electronic and thermal Energies -442.961349 Eh
Sum of electronic and thermal Enthalpies -442.960405 Eh
Sum of electronic and thermal Free Energies -443.007501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3159 -0.0427 0.0907 1.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0427 -62.7403 -62.0115 -0.7179 -1.8083 0.2071

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