GENERAL INFO

Title: 000147397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 1 O 2
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: -634.835032884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4803 -1.5323 0.3331 3.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8256 -81.8247 -82.9682 3.5721 1.8501 0.8701

JOB |

Energies

Energy Value Units
SCF Done: -634.835085704 Eh
Zero-point correction 0.281240 Eh
Thermal correction to Energy 0.297777 Eh
Thermal correction to Enthalpy 0.298721 Eh
Thermal correction to Gibbs Free Energy 0.236789 Eh
Sum of electronic and zero-point Energies -634.553846 Eh
Sum of electronic and thermal Energies -634.537309 Eh
Sum of electronic and thermal Enthalpies -634.536365 Eh
Sum of electronic and thermal Free Energies -634.598296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5243 -1.3535 0.5678 3.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4404 -81.5032 -82.9304 2.8475 0.7246 1.1043

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