GENERAL INFO

Title: 000220645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133275
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: -519.501940682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2881 3.8151 -1.0501 4.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1134 -72.5080 -71.3393 10.3577 -3.1200 -1.0785

JOB |

Energies

Energy Value Units
SCF Done: -519.501931491 Eh
Zero-point correction 0.243162 Eh
Thermal correction to Energy 0.257087 Eh
Thermal correction to Enthalpy 0.258031 Eh
Thermal correction to Gibbs Free Energy 0.200569 Eh
Sum of electronic and zero-point Energies -519.258770 Eh
Sum of electronic and thermal Energies -519.244845 Eh
Sum of electronic and thermal Enthalpies -519.243901 Eh
Sum of electronic and thermal Free Energies -519.301362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2434 -3.7806 -1.2154 4.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0203 -72.9450 -71.2605 10.4305 3.6646 0.9427

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