GENERAL INFO

Title: 000109007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -442.019208181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9788 4.2539 -0.2514 4.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0594 -69.0430 -57.8946 -7.5093 0.6891 0.7262

JOB |

Energies

Energy Value Units
SCF Done: -442.019189295 Eh
Zero-point correction 0.197970 Eh
Thermal correction to Energy 0.207887 Eh
Thermal correction to Enthalpy 0.208831 Eh
Thermal correction to Gibbs Free Energy 0.161705 Eh
Sum of electronic and zero-point Energies -441.821219 Eh
Sum of electronic and thermal Energies -441.811303 Eh
Sum of electronic and thermal Enthalpies -441.810358 Eh
Sum of electronic and thermal Free Energies -441.857485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0686 -4.2375 0.1379 4.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3667 -68.9280 -57.8594 -7.7624 0.0254 0.3143

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