GENERAL INFO

Title: 000224392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131080
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: -519.559266497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2681 -0.8147 2.0980 2.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5260 -61.9601 -75.8238 1.1619 -3.3251 2.3153

JOB |

Energies

Energy Value Units
SCF Done: -519.559273414 Eh
Zero-point correction 0.242808 Eh
Thermal correction to Energy 0.256824 Eh
Thermal correction to Enthalpy 0.257768 Eh
Thermal correction to Gibbs Free Energy 0.201130 Eh
Sum of electronic and zero-point Energies -519.316465 Eh
Sum of electronic and thermal Energies -519.302450 Eh
Sum of electronic and thermal Enthalpies -519.301505 Eh
Sum of electronic and thermal Free Energies -519.358143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2015 -0.7754 -2.1203 2.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3371 -62.0323 -76.1737 -1.2806 -3.1977 -2.2596

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