GENERAL INFO

Title: 000278684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO2
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: -556.397714068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0521 1.4173 1.3938 2.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2998 -73.0611 -73.7818 -5.5922 -0.1195 -2.4819

JOB |

Energies

Energy Value Units
SCF Done: -556.397726840 Eh
Zero-point correction 0.226233 Eh
Thermal correction to Energy 0.239825 Eh
Thermal correction to Enthalpy 0.240769 Eh
Thermal correction to Gibbs Free Energy 0.183084 Eh
Sum of electronic and zero-point Energies -556.171494 Eh
Sum of electronic and thermal Energies -556.157902 Eh
Sum of electronic and thermal Enthalpies -556.156958 Eh
Sum of electronic and thermal Free Energies -556.214643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0987 -1.6813 1.0122 2.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0913 -74.2413 -72.7569 -5.5387 -0.4798 1.9905

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