GENERAL INFO

Title: 000022247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 2
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: -537.888783403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9629 -3.3796 0.7889 7.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2535 -66.1697 -70.4290 4.6039 -5.9674 0.3786

JOB |

Energies

Energy Value Units
SCF Done: -537.888795888 Eh
Zero-point correction 0.264117 Eh
Thermal correction to Energy 0.276144 Eh
Thermal correction to Enthalpy 0.277088 Eh
Thermal correction to Gibbs Free Energy 0.225849 Eh
Sum of electronic and zero-point Energies -537.624679 Eh
Sum of electronic and thermal Energies -537.612652 Eh
Sum of electronic and thermal Enthalpies -537.611707 Eh
Sum of electronic and thermal Free Energies -537.662947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1627 3.3036 -0.8072 7.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2689 -66.6646 -70.2051 -5.0891 6.1921 0.3965

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