GENERAL INFO

Title: 000240977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148237
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: -443.224484136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8244 3.1689 2.0554 3.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0819 -61.1132 -60.1327 7.0622 6.7657 1.7110

JOB |

Energies

Energy Value Units
SCF Done: -443.224496359 Eh
Zero-point correction 0.217804 Eh
Thermal correction to Energy 0.229623 Eh
Thermal correction to Enthalpy 0.230567 Eh
Thermal correction to Gibbs Free Energy 0.180386 Eh
Sum of electronic and zero-point Energies -443.006692 Eh
Sum of electronic and thermal Energies -442.994873 Eh
Sum of electronic and thermal Enthalpies -442.993929 Eh
Sum of electronic and thermal Free Energies -443.044110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3941 -3.2627 -2.0364 3.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7968 -61.6342 -61.9412 -7.4691 -6.7722 0.3521

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