GENERAL INFO

Title: 000261298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24N2
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: -618.334634879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4269 0.5838 0.5481 0.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3349 -95.2330 -90.9186 0.5441 -2.0286 -0.1957

JOB |

Energies

Energy Value Units
SCF Done: -618.334560694 Eh
Zero-point correction 0.347154 Eh
Thermal correction to Energy 0.364209 Eh
Thermal correction to Enthalpy 0.365153 Eh
Thermal correction to Gibbs Free Energy 0.300037 Eh
Sum of electronic and zero-point Energies -617.987406 Eh
Sum of electronic and thermal Energies -617.970352 Eh
Sum of electronic and thermal Enthalpies -617.969407 Eh
Sum of electronic and thermal Free Energies -618.034524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4368 -0.7492 0.2672 0.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4238 -94.7347 -91.4524 -0.3649 2.0839 -1.4187

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