GENERAL INFO

Title: 000001626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 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: -543.481530782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8036 -0.7013 0.1666 1.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6291 -88.7244 -81.4839 -5.0593 -1.0377 -2.0846

JOB |

Energies

Energy Value Units
SCF Done: -543.481489693 Eh
Zero-point correction 0.357791 Eh
Thermal correction to Energy 0.374783 Eh
Thermal correction to Enthalpy 0.375727 Eh
Thermal correction to Gibbs Free Energy 0.311470 Eh
Sum of electronic and zero-point Energies -543.123699 Eh
Sum of electronic and thermal Energies -543.106707 Eh
Sum of electronic and thermal Enthalpies -543.105763 Eh
Sum of electronic and thermal Free Energies -543.170020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2747 -1.0299 -0.1729 1.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2856 -93.1345 -81.4428 1.3832 0.3051 2.2463

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