GENERAL INFO

Title: 000033727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21663
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: -537.514353194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7691 -0.6842 -1.4471 3.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4551 -79.5988 -74.0336 -2.9031 -1.3314 -3.8878

JOB |

Energies

Energy Value Units
SCF Done: -537.514353432 Eh
Zero-point correction 0.246003 Eh
Thermal correction to Energy 0.260103 Eh
Thermal correction to Enthalpy 0.261047 Eh
Thermal correction to Gibbs Free Energy 0.203000 Eh
Sum of electronic and zero-point Energies -537.268351 Eh
Sum of electronic and thermal Energies -537.254250 Eh
Sum of electronic and thermal Enthalpies -537.253306 Eh
Sum of electronic and thermal Free Energies -537.311353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8547 0.1117 -1.4385 3.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8540 -75.1874 -78.7368 -1.5137 -1.4819 -4.6258

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