GENERAL INFO

Title: 000217450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20NO
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: -560.136486827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1364 0.9884 0.5080 9.2037

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4301 -66.5967 -73.9167 -1.4447 1.7800 1.5920

JOB |

Energies

Energy Value Units
SCF Done: -560.136473264 Eh
Zero-point correction 0.293414 Eh
Thermal correction to Energy 0.308533 Eh
Thermal correction to Enthalpy 0.309477 Eh
Thermal correction to Gibbs Free Energy 0.250103 Eh
Sum of electronic and zero-point Energies -559.843059 Eh
Sum of electronic and thermal Energies -559.827941 Eh
Sum of electronic and thermal Enthalpies -559.826996 Eh
Sum of electronic and thermal Free Energies -559.886371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2483 1.0464 -0.5687 8.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5198 -66.3083 -74.2911 0.9590 0.8181 0.2610

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