GENERAL INFO

Title: 000091970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 N 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: -488.206370329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0622 0.5404 0.5711 0.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7619 -80.1080 -79.4159 -1.9186 -3.2429 -1.9630

JOB |

Energies

Energy Value Units
SCF Done: -488.206367573 Eh
Zero-point correction 0.340391 Eh
Thermal correction to Energy 0.357053 Eh
Thermal correction to Enthalpy 0.357997 Eh
Thermal correction to Gibbs Free Energy 0.294806 Eh
Sum of electronic and zero-point Energies -487.865977 Eh
Sum of electronic and thermal Energies -487.849315 Eh
Sum of electronic and thermal Enthalpies -487.848371 Eh
Sum of electronic and thermal Free Energies -487.911561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0625 0.5200 0.5899 0.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7464 -79.9547 -79.6354 -1.7981 -3.3138 -1.9987

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