GENERAL INFO

Title: 000074733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -580.343859001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 0.2141 0.0030 0.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9167 -85.8172 -90.6991 0.0587 2.6881 -0.0803

JOB |

Energies

Energy Value Units
SCF Done: -580.343833120 Eh
Zero-point correction 0.347286 Eh
Thermal correction to Energy 0.361505 Eh
Thermal correction to Enthalpy 0.362450 Eh
Thermal correction to Gibbs Free Energy 0.305347 Eh
Sum of electronic and zero-point Energies -579.996547 Eh
Sum of electronic and thermal Energies -579.982328 Eh
Sum of electronic and thermal Enthalpies -579.981383 Eh
Sum of electronic and thermal Free Energies -580.038486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.2139 -0.0075 0.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8591 -85.8143 -90.7596 -0.0129 -2.6240 0.0500

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