GENERAL INFO

Title: 000033377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -524.067477395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4225 -0.6008 0.4489 0.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7735 -74.1060 -80.1454 -3.2528 3.3103 0.9663

JOB |

Energies

Energy Value Units
SCF Done: -524.067488693 Eh
Zero-point correction 0.317408 Eh
Thermal correction to Energy 0.333893 Eh
Thermal correction to Enthalpy 0.334837 Eh
Thermal correction to Gibbs Free Energy 0.271091 Eh
Sum of electronic and zero-point Energies -523.750081 Eh
Sum of electronic and thermal Energies -523.733596 Eh
Sum of electronic and thermal Enthalpies -523.732652 Eh
Sum of electronic and thermal Free Energies -523.796398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4243 -0.5631 0.4936 0.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7971 -73.9738 -80.2362 -2.9691 3.5466 0.4612

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