GENERAL INFO

Title: 000221557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO2
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: -637.347511710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5524 -1.6542 -2.2681 3.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2430 -81.7927 -96.5681 -8.3850 4.3760 1.2781

JOB |

Energies

Energy Value Units
SCF Done: -637.347518797 Eh
Zero-point correction 0.327425 Eh
Thermal correction to Energy 0.345732 Eh
Thermal correction to Enthalpy 0.346676 Eh
Thermal correction to Gibbs Free Energy 0.278839 Eh
Sum of electronic and zero-point Energies -637.020094 Eh
Sum of electronic and thermal Energies -637.001787 Eh
Sum of electronic and thermal Enthalpies -637.000843 Eh
Sum of electronic and thermal Free Energies -637.068680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6235 -1.9170 -1.9946 3.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5720 -82.5900 -96.6770 -7.4991 5.5798 -0.8982

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