GENERAL INFO

Title: 000247628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO2
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: -556.380825703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3836 1.2808 0.7414 1.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5751 -73.0727 -73.8926 -0.4026 -0.5268 -0.8928

JOB |

Energies

Energy Value Units
SCF Done: -556.380823026 Eh
Zero-point correction 0.224439 Eh
Thermal correction to Energy 0.239145 Eh
Thermal correction to Enthalpy 0.240089 Eh
Thermal correction to Gibbs Free Energy 0.182571 Eh
Sum of electronic and zero-point Energies -556.156384 Eh
Sum of electronic and thermal Energies -556.141678 Eh
Sum of electronic and thermal Enthalpies -556.140734 Eh
Sum of electronic and thermal Free Energies -556.198252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3636 0.0127 -1.4850 1.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4684 -72.9249 -74.0228 -0.2328 0.2482 0.7269

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