GENERAL INFO

Title: 000105429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86768
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: -558.562380759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4091 -0.3288 1.1016 1.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0219 -77.4693 -77.9563 3.7501 5.1321 3.0228

JOB |

Energies

Energy Value Units
SCF Done: -558.562342528 Eh
Zero-point correction 0.258014 Eh
Thermal correction to Energy 0.272151 Eh
Thermal correction to Enthalpy 0.273095 Eh
Thermal correction to Gibbs Free Energy 0.214397 Eh
Sum of electronic and zero-point Energies -558.304329 Eh
Sum of electronic and thermal Energies -558.290192 Eh
Sum of electronic and thermal Enthalpies -558.289248 Eh
Sum of electronic and thermal Free Energies -558.347946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4138 0.5920 -0.9835 1.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9338 -75.0418 -80.7274 -6.1222 0.4004 0.5152

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