GENERAL INFO

Title: 000025865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -486.974643098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4392 0.3681 -0.6357 0.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1229 -77.1218 -78.0298 0.4079 -1.3046 1.0499

JOB |

Energies

Energy Value Units
SCF Done: -486.974655822 Eh
Zero-point correction 0.318771 Eh
Thermal correction to Energy 0.333965 Eh
Thermal correction to Enthalpy 0.334909 Eh
Thermal correction to Gibbs Free Energy 0.276078 Eh
Sum of electronic and zero-point Energies -486.655885 Eh
Sum of electronic and thermal Energies -486.640691 Eh
Sum of electronic and thermal Enthalpies -486.639747 Eh
Sum of electronic and thermal Free Energies -486.698578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4515 0.3119 0.6566 0.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0178 -76.9903 -78.2070 -0.3326 -1.3463 -1.0077

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