GENERAL INFO

Title: 000266674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO2
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: -598.034004001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5098 -0.1327 0.8925 1.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7186 -79.8770 -82.6177 -3.5632 5.5580 0.8082

JOB |

Energies

Energy Value Units
SCF Done: -598.033993900 Eh
Zero-point correction 0.300808 Eh
Thermal correction to Energy 0.316142 Eh
Thermal correction to Enthalpy 0.317086 Eh
Thermal correction to Gibbs Free Energy 0.258841 Eh
Sum of electronic and zero-point Energies -597.733186 Eh
Sum of electronic and thermal Energies -597.717852 Eh
Sum of electronic and thermal Enthalpies -597.716908 Eh
Sum of electronic and thermal Free Energies -597.775153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5061 -0.1540 0.8954 1.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6572 -79.9288 -82.5977 -3.7251 5.4203 0.9115

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