GENERAL INFO

Title: 000228225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142528
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: -443.220344331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7779 3.6220 1.1799 3.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0740 -66.9107 -62.0994 0.0710 -2.0220 -2.5269

JOB |

Energies

Energy Value Units
SCF Done: -443.220336477 Eh
Zero-point correction 0.216390 Eh
Thermal correction to Energy 0.228749 Eh
Thermal correction to Enthalpy 0.229693 Eh
Thermal correction to Gibbs Free Energy 0.178196 Eh
Sum of electronic and zero-point Energies -443.003946 Eh
Sum of electronic and thermal Energies -442.991588 Eh
Sum of electronic and thermal Enthalpies -442.990644 Eh
Sum of electronic and thermal Free Energies -443.042140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3330 3.1139 1.9083 3.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1199 -65.6795 -63.9152 -1.6205 -2.3132 -3.1961

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