GENERAL INFO

Title: 000059032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -654.445274795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3350 -0.1421 -1.0511 11.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.6674 -79.5649 -90.7220 2.0830 2.8186 -3.5826

JOB |

Energies

Energy Value Units
SCF Done: -654.445305696 Eh
Zero-point correction 0.323261 Eh
Thermal correction to Energy 0.339463 Eh
Thermal correction to Enthalpy 0.340407 Eh
Thermal correction to Gibbs Free Energy 0.279126 Eh
Sum of electronic and zero-point Energies -654.122045 Eh
Sum of electronic and thermal Energies -654.105843 Eh
Sum of electronic and thermal Enthalpies -654.104899 Eh
Sum of electronic and thermal Free Energies -654.166179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7294 -0.0421 0.2329 10.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7180 -78.2404 -92.0019 -3.5921 0.7663 -0.1318

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