GENERAL INFO

Title: 000295962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26N2
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: -581.539210320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1203 0.2135 -1.0788 1.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1328 -91.6921 -89.1771 1.6515 -0.6500 -1.7749

JOB |

Energies

Energy Value Units
SCF Done: -581.539177239 Eh
Zero-point correction 0.366142 Eh
Thermal correction to Energy 0.383015 Eh
Thermal correction to Enthalpy 0.383959 Eh
Thermal correction to Gibbs Free Energy 0.320155 Eh
Sum of electronic and zero-point Energies -581.173035 Eh
Sum of electronic and thermal Energies -581.156162 Eh
Sum of electronic and thermal Enthalpies -581.155218 Eh
Sum of electronic and thermal Free Energies -581.219022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0594 0.7819 -0.7801 1.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2474 -91.4860 -89.2252 0.9003 1.8350 -1.6943

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