GENERAL INFO

Title: 000246895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO
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: -561.014378269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2512 -2.5360 -2.3268 3.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8186 -84.2250 -80.8669 -1.1179 0.0540 -0.8813

JOB |

Energies

Energy Value Units
SCF Done: -561.014381034 Eh
Zero-point correction 0.303658 Eh
Thermal correction to Energy 0.317320 Eh
Thermal correction to Enthalpy 0.318265 Eh
Thermal correction to Gibbs Free Energy 0.264621 Eh
Sum of electronic and zero-point Energies -560.710723 Eh
Sum of electronic and thermal Energies -560.697061 Eh
Sum of electronic and thermal Enthalpies -560.696116 Eh
Sum of electronic and thermal Free Energies -560.749760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2671 2.5445 -2.3088 3.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9057 -84.4184 -80.7353 -0.9299 -0.1279 0.8709

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