GENERAL INFO

Title: 000186925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112080
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: -488.207049695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3724 0.6306 0.4271 0.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3440 -78.4269 -78.5764 0.9266 0.7664 -1.2060

JOB |

Energies

Energy Value Units
SCF Done: -488.207059529 Eh
Zero-point correction 0.340808 Eh
Thermal correction to Energy 0.357526 Eh
Thermal correction to Enthalpy 0.358470 Eh
Thermal correction to Gibbs Free Energy 0.293878 Eh
Sum of electronic and zero-point Energies -487.866251 Eh
Sum of electronic and thermal Energies -487.849534 Eh
Sum of electronic and thermal Enthalpies -487.848590 Eh
Sum of electronic and thermal Free Energies -487.913182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3564 0.6656 0.3857 0.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2895 -78.6391 -78.4263 0.9760 0.7208 -1.2373

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