GENERAL INFO

Title: 000226286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146786
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: -519.591153470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3317 3.3578 -2.3801 4.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6769 -70.4758 -71.6484 -4.5899 -9.8762 0.3180

JOB |

Energies

Energy Value Units
SCF Done: -519.591133361 Eh
Zero-point correction 0.242422 Eh
Thermal correction to Energy 0.256529 Eh
Thermal correction to Enthalpy 0.257473 Eh
Thermal correction to Gibbs Free Energy 0.201432 Eh
Sum of electronic and zero-point Energies -519.348711 Eh
Sum of electronic and thermal Energies -519.334605 Eh
Sum of electronic and thermal Enthalpies -519.333660 Eh
Sum of electronic and thermal Free Energies -519.389701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2024 3.2524 -2.5867 4.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7614 -70.9621 -72.2109 -4.8644 -9.5270 -0.1660

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