GENERAL INFO

Title: 000090006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 1
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: -443.214859866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6873 -0.4521 -0.1684 3.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2218 -58.1509 -61.9775 1.9937 3.2679 -0.0684

JOB |

Energies

Energy Value Units
SCF Done: -443.214862576 Eh
Zero-point correction 0.219130 Eh
Thermal correction to Energy 0.230015 Eh
Thermal correction to Enthalpy 0.230959 Eh
Thermal correction to Gibbs Free Energy 0.181877 Eh
Sum of electronic and zero-point Energies -442.995733 Eh
Sum of electronic and thermal Energies -442.984847 Eh
Sum of electronic and thermal Enthalpies -442.983903 Eh
Sum of electronic and thermal Free Energies -443.032986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6839 0.4689 -0.1929 3.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9250 -58.1693 -62.0134 2.1251 -3.3362 0.0778

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