GENERAL INFO

Title: 000299213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188241
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: -556.387146203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3726 -0.1587 -0.6655 5.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2679 -71.0687 -72.4359 12.8318 6.7755 -2.5582

JOB |

Energies

Energy Value Units
SCF Done: -556.387147074 Eh
Zero-point correction 0.226951 Eh
Thermal correction to Energy 0.240243 Eh
Thermal correction to Enthalpy 0.241187 Eh
Thermal correction to Gibbs Free Energy 0.186850 Eh
Sum of electronic and zero-point Energies -556.160196 Eh
Sum of electronic and thermal Energies -556.146904 Eh
Sum of electronic and thermal Enthalpies -556.145960 Eh
Sum of electronic and thermal Free Energies -556.200297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3775 0.3282 -0.5539 5.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0819 -71.8821 -72.2015 13.7349 -6.3490 2.4882

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