GENERAL INFO

Title: 000261932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168829
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: -557.378765163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1741 -3.3116 0.4488 3.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2242 -77.9940 -81.4593 10.9955 -1.2611 -2.3824

JOB |

Energies

Energy Value Units
SCF Done: -557.378794474 Eh
Zero-point correction 0.234362 Eh
Thermal correction to Energy 0.247515 Eh
Thermal correction to Enthalpy 0.248459 Eh
Thermal correction to Gibbs Free Energy 0.194370 Eh
Sum of electronic and zero-point Energies -557.144432 Eh
Sum of electronic and thermal Energies -557.131280 Eh
Sum of electronic and thermal Enthalpies -557.130336 Eh
Sum of electronic and thermal Free Energies -557.184424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0324 -3.4297 0.0059 3.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6759 -78.3683 -82.0434 -10.3370 0.1968 1.7361

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