GENERAL INFO

Title: 000239818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153669
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: -598.063314388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1601 -1.1000 1.4572 2.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2610 -83.5304 -81.2838 5.5283 -5.0792 1.6209

JOB |

Energies

Energy Value Units
SCF Done: -598.063307813 Eh
Zero-point correction 0.298813 Eh
Thermal correction to Energy 0.315811 Eh
Thermal correction to Enthalpy 0.316755 Eh
Thermal correction to Gibbs Free Energy 0.250125 Eh
Sum of electronic and zero-point Energies -597.764495 Eh
Sum of electronic and thermal Energies -597.747497 Eh
Sum of electronic and thermal Enthalpies -597.746552 Eh
Sum of electronic and thermal Free Energies -597.813183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3790 -0.9167 1.3915 2.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4256 -81.5720 -81.0837 5.8384 -4.9181 0.6377

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