GENERAL INFO

Title: 000094872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61451
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: -561.003865971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7819 -3.7419 1.0081 3.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1606 -85.8543 -81.9730 -3.6240 0.3909 1.8768

JOB |

Energies

Energy Value Units
SCF Done: -561.003755238 Eh
Zero-point correction 0.304305 Eh
Thermal correction to Energy 0.319036 Eh
Thermal correction to Enthalpy 0.319980 Eh
Thermal correction to Gibbs Free Energy 0.261802 Eh
Sum of electronic and zero-point Energies -560.699450 Eh
Sum of electronic and thermal Energies -560.684720 Eh
Sum of electronic and thermal Enthalpies -560.683775 Eh
Sum of electronic and thermal Free Energies -560.741953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8537 3.4429 1.7458 3.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0728 -85.2964 -83.0149 -3.1232 -0.9735 -2.7045

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