GENERAL INFO

Title: 000296292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186355
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: -580.350717491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9892 0.2680 0.4669 1.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1912 -86.5651 -86.8640 0.9619 4.6526 -0.2664

JOB |

Energies

Energy Value Units
SCF Done: -580.350642002 Eh
Zero-point correction 0.347802 Eh
Thermal correction to Energy 0.361849 Eh
Thermal correction to Enthalpy 0.362793 Eh
Thermal correction to Gibbs Free Energy 0.306408 Eh
Sum of electronic and zero-point Energies -580.002840 Eh
Sum of electronic and thermal Energies -579.988793 Eh
Sum of electronic and thermal Enthalpies -579.987849 Eh
Sum of electronic and thermal Free Energies -580.044234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9821 0.0187 -0.5515 1.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0981 -86.4003 -87.1586 1.6570 -4.4943 0.0308

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