GENERAL INFO

Title: 000282184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191457
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: -558.565261693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2425 0.1108 -0.3697 0.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9903 -77.1199 -78.5583 0.9238 -0.6608 0.5487

JOB |

Energies

Energy Value Units
SCF Done: -558.565302887 Eh
Zero-point correction 0.255484 Eh
Thermal correction to Energy 0.270124 Eh
Thermal correction to Enthalpy 0.271068 Eh
Thermal correction to Gibbs Free Energy 0.214421 Eh
Sum of electronic and zero-point Energies -558.309819 Eh
Sum of electronic and thermal Energies -558.295179 Eh
Sum of electronic and thermal Enthalpies -558.294235 Eh
Sum of electronic and thermal Free Energies -558.350882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2583 0.0587 -0.3707 0.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0367 -76.9095 -78.7212 0.9830 -0.4828 0.3086

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