GENERAL INFO

Title: 000270758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172517
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: -557.601379900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5409 2.1460 1.6856 2.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4610 -74.8292 -77.6112 -0.8112 -0.5916 -1.2877

JOB |

Energies

Energy Value Units
SCF Done: -557.601340369 Eh
Zero-point correction 0.247646 Eh
Thermal correction to Energy 0.262482 Eh
Thermal correction to Enthalpy 0.263426 Eh
Thermal correction to Gibbs Free Energy 0.205266 Eh
Sum of electronic and zero-point Energies -557.353694 Eh
Sum of electronic and thermal Energies -557.338859 Eh
Sum of electronic and thermal Enthalpies -557.337915 Eh
Sum of electronic and thermal Free Energies -557.396075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3585 2.7460 0.2631 2.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4174 -76.3289 -74.9032 0.0730 -0.1441 2.0621

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