GENERAL INFO

Title: 000295606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO2
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: -519.584502562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3561 0.7943 -1.8393 2.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0021 -61.1497 -73.6613 2.9257 -4.3182 -1.1882

JOB |

Energies

Energy Value Units
SCF Done: -519.584516276 Eh
Zero-point correction 0.243959 Eh
Thermal correction to Energy 0.257970 Eh
Thermal correction to Enthalpy 0.258914 Eh
Thermal correction to Gibbs Free Energy 0.201537 Eh
Sum of electronic and zero-point Energies -519.340558 Eh
Sum of electronic and thermal Energies -519.326547 Eh
Sum of electronic and thermal Enthalpies -519.325602 Eh
Sum of electronic and thermal Free Energies -519.382979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3232 0.8444 -1.8230 2.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0347 -61.3407 -73.3915 3.4195 -4.4453 -0.6968

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