GENERAL INFO

Title: 000296291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186356
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: -580.351996339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1854 0.1153 1.5631 1.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7804 -85.4258 -90.9897 0.1398 1.2437 1.6237

JOB |

Energies

Energy Value Units
SCF Done: -580.352005860 Eh
Zero-point correction 0.347374 Eh
Thermal correction to Energy 0.361654 Eh
Thermal correction to Enthalpy 0.362599 Eh
Thermal correction to Gibbs Free Energy 0.305271 Eh
Sum of electronic and zero-point Energies -580.004632 Eh
Sum of electronic and thermal Energies -579.990352 Eh
Sum of electronic and thermal Enthalpies -579.989407 Eh
Sum of electronic and thermal Free Energies -580.046735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1912 -0.1565 1.5588 1.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7909 -85.3374 -91.1504 0.1664 -1.2440 -1.4721

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