GENERAL INFO

Title: 000091965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.515603722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6952 -0.6554 0.2816 1.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2824 -73.7498 -81.4064 1.8053 -2.4867 3.3401

JOB |

Energies

Energy Value Units
SCF Done: -537.515525938 Eh
Zero-point correction 0.250827 Eh
Thermal correction to Energy 0.262558 Eh
Thermal correction to Enthalpy 0.263502 Eh
Thermal correction to Gibbs Free Energy 0.213538 Eh
Sum of electronic and zero-point Energies -537.264699 Eh
Sum of electronic and thermal Energies -537.252968 Eh
Sum of electronic and thermal Enthalpies -537.252024 Eh
Sum of electronic and thermal Free Energies -537.301988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6929 0.5816 -0.4240 1.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7208 -72.6515 -82.5929 -1.0096 2.6802 1.1550

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