GENERAL INFO

Title: 000246258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2
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: -580.265436291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 -2.6938 0.0398 2.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9347 -91.6478 -86.6861 0.0457 3.4561 0.0701

JOB |

Energies

Energy Value Units
SCF Done: -580.265432173 Eh
Zero-point correction 0.337940 Eh
Thermal correction to Energy 0.355496 Eh
Thermal correction to Enthalpy 0.356440 Eh
Thermal correction to Gibbs Free Energy 0.291075 Eh
Sum of electronic and zero-point Energies -579.927492 Eh
Sum of electronic and thermal Energies -579.909937 Eh
Sum of electronic and thermal Enthalpies -579.908992 Eh
Sum of electronic and thermal Free Energies -579.974357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 2.6941 -0.0112 2.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8991 -91.9065 -86.7208 -0.0100 -3.4626 0.0210

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