GENERAL INFO

Title: 000244889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO
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: -558.562504787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5052 -2.1048 1.7824 2.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7563 -74.6157 -82.9686 5.9104 -9.1013 1.6774

JOB |

Energies

Energy Value Units
SCF Done: -558.562495664 Eh
Zero-point correction 0.257001 Eh
Thermal correction to Energy 0.271220 Eh
Thermal correction to Enthalpy 0.272164 Eh
Thermal correction to Gibbs Free Energy 0.214916 Eh
Sum of electronic and zero-point Energies -558.305495 Eh
Sum of electronic and thermal Energies -558.291276 Eh
Sum of electronic and thermal Enthalpies -558.290331 Eh
Sum of electronic and thermal Free Energies -558.347580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6204 1.9654 1.9012 2.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2482 -74.1866 -83.0272 4.6256 9.1713 -0.8181

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