GENERAL INFO

Title: 000091253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59196
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: -558.576083363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0909 -0.7364 0.7015 1.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9234 -75.0547 -80.4427 -2.5566 -12.5655 0.7776

JOB |

Energies

Energy Value Units
SCF Done: -558.576140956 Eh
Zero-point correction 0.256199 Eh
Thermal correction to Energy 0.271047 Eh
Thermal correction to Enthalpy 0.271991 Eh
Thermal correction to Gibbs Free Energy 0.213742 Eh
Sum of electronic and zero-point Energies -558.319942 Eh
Sum of electronic and thermal Energies -558.305094 Eh
Sum of electronic and thermal Enthalpies -558.304150 Eh
Sum of electronic and thermal Free Energies -558.362399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0346 -0.6276 0.8050 1.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8188 -74.7114 -81.8804 -4.2885 -11.8521 -0.0387

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