GENERAL INFO

Title: 000260729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159303
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: -558.594584269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2810 1.3931 -3.1339 3.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5999 -81.1459 -77.1053 0.1243 8.9311 5.1611

JOB |

Energies

Energy Value Units
SCF Done: -558.594500121 Eh
Zero-point correction 0.260819 Eh
Thermal correction to Energy 0.273112 Eh
Thermal correction to Enthalpy 0.274056 Eh
Thermal correction to Gibbs Free Energy 0.223235 Eh
Sum of electronic and zero-point Energies -558.333682 Eh
Sum of electronic and thermal Energies -558.321388 Eh
Sum of electronic and thermal Enthalpies -558.320444 Eh
Sum of electronic and thermal Free Energies -558.371265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4544 1.4220 3.1002 3.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1022 -81.2509 -77.4837 -0.5283 8.4510 -5.4980

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