GENERAL INFO

Title: 000230583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO
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: -562.144224246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3406 1.1107 0.4119 3.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7274 -80.7731 -82.2849 -4.5875 0.1379 -0.2365

JOB |

Energies

Energy Value Units
SCF Done: -562.144179249 Eh
Zero-point correction 0.320925 Eh
Thermal correction to Energy 0.338197 Eh
Thermal correction to Enthalpy 0.339141 Eh
Thermal correction to Gibbs Free Energy 0.275477 Eh
Sum of electronic and zero-point Energies -561.823254 Eh
Sum of electronic and thermal Energies -561.805982 Eh
Sum of electronic and thermal Enthalpies -561.805038 Eh
Sum of electronic and thermal Free Energies -561.868703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2377 -1.3912 -0.3810 3.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5230 -81.7247 -82.2318 5.9276 -0.6335 0.1550

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