GENERAL INFO

Title: 000018579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -562.147466299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4372 1.3448 -2.5973 3.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6231 -79.9861 -84.8576 3.0477 -9.2263 0.5286

JOB |

Energies

Energy Value Units
SCF Done: -562.147419754 Eh
Zero-point correction 0.319983 Eh
Thermal correction to Energy 0.337387 Eh
Thermal correction to Enthalpy 0.338331 Eh
Thermal correction to Gibbs Free Energy 0.275102 Eh
Sum of electronic and zero-point Energies -561.827436 Eh
Sum of electronic and thermal Energies -561.810033 Eh
Sum of electronic and thermal Enthalpies -561.809088 Eh
Sum of electronic and thermal Free Energies -561.872318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3903 1.7590 -2.3851 3.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0144 -80.7145 -84.1553 4.6948 -8.9077 1.4730

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