GENERAL INFO

Title: 000285841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24N2
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: -542.253050865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0594 -1.6869 -1.6656 2.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1692 -83.7639 -85.2106 -1.8960 -1.1727 -2.7351

JOB |

Energies

Energy Value Units
SCF Done: -542.253019490 Eh
Zero-point correction 0.332898 Eh
Thermal correction to Energy 0.349948 Eh
Thermal correction to Enthalpy 0.350892 Eh
Thermal correction to Gibbs Free Energy 0.287815 Eh
Sum of electronic and zero-point Energies -541.920122 Eh
Sum of electronic and thermal Energies -541.903072 Eh
Sum of electronic and thermal Enthalpies -541.902128 Eh
Sum of electronic and thermal Free Energies -541.965205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0317 0.6808 2.2713 2.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2097 -81.8016 -87.4659 1.1437 2.1483 -0.9048

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