GENERAL INFO

Title: 000265255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166765
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: -558.557919465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2209 3.7515 0.9110 4.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5549 -83.4110 -76.9996 -3.7593 -2.4291 -0.6987

JOB |

Energies

Energy Value Units
SCF Done: -558.557936548 Eh
Zero-point correction 0.258494 Eh
Thermal correction to Energy 0.271384 Eh
Thermal correction to Enthalpy 0.272328 Eh
Thermal correction to Gibbs Free Energy 0.220113 Eh
Sum of electronic and zero-point Energies -558.299442 Eh
Sum of electronic and thermal Energies -558.286552 Eh
Sum of electronic and thermal Enthalpies -558.285608 Eh
Sum of electronic and thermal Free Energies -558.337823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2203 -3.7779 -0.7951 4.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7707 -83.8210 -77.0254 3.3891 2.1908 -0.6067

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