GENERAL INFO

Title: 000026748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 1
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: -558.597730680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0929 -0.4822 -0.4345 4.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8573 -75.6260 -77.6202 0.3030 -6.0177 2.5587

JOB |

Energies

Energy Value Units
SCF Done: -558.597821629 Eh
Zero-point correction 0.258287 Eh
Thermal correction to Energy 0.271789 Eh
Thermal correction to Enthalpy 0.272733 Eh
Thermal correction to Gibbs Free Energy 0.218113 Eh
Sum of electronic and zero-point Energies -558.339534 Eh
Sum of electronic and thermal Energies -558.326032 Eh
Sum of electronic and thermal Enthalpies -558.325088 Eh
Sum of electronic and thermal Free Energies -558.379708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0808 0.7232 -0.0164 4.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0401 -74.0926 -79.3068 -3.8849 4.6680 0.7642

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