GENERAL INFO

Title: 000249546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.366827048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2701 -0.5979 0.7114 1.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0217 -76.6590 -73.3165 -7.4700 2.6929 0.4762

JOB |

Energies

Energy Value Units
SCF Done: -557.366775211 Eh
Zero-point correction 0.238396 Eh
Thermal correction to Energy 0.249868 Eh
Thermal correction to Enthalpy 0.250812 Eh
Thermal correction to Gibbs Free Energy 0.199768 Eh
Sum of electronic and zero-point Energies -557.128379 Eh
Sum of electronic and thermal Energies -557.116907 Eh
Sum of electronic and thermal Enthalpies -557.115963 Eh
Sum of electronic and thermal Free Energies -557.167007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2885 0.8430 -0.3246 1.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2887 -73.8317 -76.4958 -4.9186 6.2214 1.6949

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