GENERAL INFO

Title: 000112150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -560.949235738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2950 -1.9617 -0.3116 5.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2514 -81.7322 -82.2757 -12.6182 -8.0521 -2.2633

JOB |

Energies

Energy Value Units
SCF Done: -560.949198205 Eh
Zero-point correction 0.298191 Eh
Thermal correction to Energy 0.315147 Eh
Thermal correction to Enthalpy 0.316091 Eh
Thermal correction to Gibbs Free Energy 0.252131 Eh
Sum of electronic and zero-point Energies -560.651007 Eh
Sum of electronic and thermal Energies -560.634051 Eh
Sum of electronic and thermal Enthalpies -560.633107 Eh
Sum of electronic and thermal Free Energies -560.697067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2290 -2.1470 -0.1691 5.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5543 -82.9966 -81.9041 -14.2607 -7.1373 -2.3091

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