GENERAL INFO

Title: 000263886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167339
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: -441.991219198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4004 0.2875 -0.0231 1.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7014 -60.8772 -60.5521 -0.0598 0.5665 0.0915

JOB |

Energies

Energy Value Units
SCF Done: -441.991214567 Eh
Zero-point correction 0.198938 Eh
Thermal correction to Energy 0.207787 Eh
Thermal correction to Enthalpy 0.208731 Eh
Thermal correction to Gibbs Free Energy 0.165472 Eh
Sum of electronic and zero-point Energies -441.792276 Eh
Sum of electronic and thermal Energies -441.783428 Eh
Sum of electronic and thermal Enthalpies -441.782484 Eh
Sum of electronic and thermal Free Energies -441.825743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3984 0.2979 -0.0122 1.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6459 -60.8939 -60.5622 -0.0513 0.5098 0.0947

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