GENERAL INFO

Title: 000179039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -487.396328424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0140 -1.2646 0.3071 5.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6303 -63.6818 -69.1244 -2.8661 0.3409 -0.0766

JOB |

Energies

Energy Value Units
SCF Done: -487.396366923 Eh
Zero-point correction 0.335441 Eh
Thermal correction to Energy 0.349495 Eh
Thermal correction to Enthalpy 0.350439 Eh
Thermal correction to Gibbs Free Energy 0.297371 Eh
Sum of electronic and zero-point Energies -487.060926 Eh
Sum of electronic and thermal Energies -487.046872 Eh
Sum of electronic and thermal Enthalpies -487.045928 Eh
Sum of electronic and thermal Free Energies -487.098995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8981 -1.4584 -0.3260 5.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9649 -63.4747 -69.1215 3.1828 0.2854 0.1058

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