GENERAL INFO

Title: 000216724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24NO2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -637.708265185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5769 -0.0479 0.7339 7.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1601 -77.6751 -75.7951 -1.0888 -0.8290 -0.8771

JOB |

Energies

Energy Value Units
SCF Done: -637.708195535 Eh
Zero-point correction 0.342280 Eh
Thermal correction to Energy 0.359188 Eh
Thermal correction to Enthalpy 0.360132 Eh
Thermal correction to Gibbs Free Energy 0.297660 Eh
Sum of electronic and zero-point Energies -637.365915 Eh
Sum of electronic and thermal Energies -637.349007 Eh
Sum of electronic and thermal Enthalpies -637.348063 Eh
Sum of electronic and thermal Free Energies -637.410535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3293 -0.6449 -0.7285 7.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9325 -77.8962 -75.4921 0.6022 2.2055 -0.3336

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