GENERAL INFO

Title: 000140275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -483.440815365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9683 -0.9638 0.7589 1.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2087 -68.5536 -78.2875 5.8478 -7.1038 2.6671

JOB |

Energies

Energy Value Units
SCF Done: -483.440802824 Eh
Zero-point correction 0.254515 Eh
Thermal correction to Energy 0.267598 Eh
Thermal correction to Enthalpy 0.268543 Eh
Thermal correction to Gibbs Free Energy 0.212335 Eh
Sum of electronic and zero-point Energies -483.186288 Eh
Sum of electronic and thermal Energies -483.173204 Eh
Sum of electronic and thermal Enthalpies -483.172260 Eh
Sum of electronic and thermal Free Energies -483.228468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9814 0.7458 0.9607 1.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5593 -67.9871 -79.0443 3.7799 7.9698 -0.2745

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