GENERAL INFO

Title: 000278538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24N2
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: -504.211123134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0455 0.0276 -0.0891 0.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7676 -79.8437 -78.6143 1.1087 -1.0679 3.7482

JOB |

Energies

Energy Value Units
SCF Done: -504.211110855 Eh
Zero-point correction 0.329165 Eh
Thermal correction to Energy 0.345942 Eh
Thermal correction to Enthalpy 0.346886 Eh
Thermal correction to Gibbs Free Energy 0.282431 Eh
Sum of electronic and zero-point Energies -503.881946 Eh
Sum of electronic and thermal Energies -503.865169 Eh
Sum of electronic and thermal Enthalpies -503.864225 Eh
Sum of electronic and thermal Free Energies -503.928680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0456 0.0228 -0.0902 0.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7486 -79.5055 -78.9658 1.0151 -1.0870 3.7986

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