GENERAL INFO

Title: 000265367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166685
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: -557.576873949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3365 -0.2488 1.5874 1.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7411 -76.9972 -74.6745 3.6600 -0.0947 -1.5771

JOB |

Energies

Energy Value Units
SCF Done: -557.576860327 Eh
Zero-point correction 0.248816 Eh
Thermal correction to Energy 0.262343 Eh
Thermal correction to Enthalpy 0.263288 Eh
Thermal correction to Gibbs Free Energy 0.206624 Eh
Sum of electronic and zero-point Energies -557.328044 Eh
Sum of electronic and thermal Energies -557.314517 Eh
Sum of electronic and thermal Enthalpies -557.313573 Eh
Sum of electronic and thermal Free Energies -557.370237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3586 1.5377 0.4496 1.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8481 -75.2822 -76.5272 -0.0814 -3.6825 1.8950

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