GENERAL INFO

Title: 000232624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO2
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: -557.611191804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1008 -2.2716 -0.5426 3.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5806 -69.4449 -77.8510 -3.4823 -5.1545 -6.0838

JOB |

Energies

Energy Value Units
SCF Done: -557.611200823 Eh
Zero-point correction 0.249025 Eh
Thermal correction to Energy 0.262657 Eh
Thermal correction to Enthalpy 0.263601 Eh
Thermal correction to Gibbs Free Energy 0.209971 Eh
Sum of electronic and zero-point Energies -557.362176 Eh
Sum of electronic and thermal Energies -557.348544 Eh
Sum of electronic and thermal Enthalpies -557.347600 Eh
Sum of electronic and thermal Free Energies -557.401230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9875 2.3297 -0.7003 3.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0483 -69.3248 -78.6225 -3.3346 4.8694 5.9375

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