GENERAL INFO

Title: 000233354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26N2O
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: -656.668803887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8812 -2.1008 -0.4206 2.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8206 -97.6921 -94.5677 13.2146 4.6101 -5.2539

JOB |

Energies

Energy Value Units
SCF Done: -656.668782058 Eh
Zero-point correction 0.369278 Eh
Thermal correction to Energy 0.386462 Eh
Thermal correction to Enthalpy 0.387406 Eh
Thermal correction to Gibbs Free Energy 0.324282 Eh
Sum of electronic and zero-point Energies -656.299504 Eh
Sum of electronic and thermal Energies -656.282320 Eh
Sum of electronic and thermal Enthalpies -656.281376 Eh
Sum of electronic and thermal Free Energies -656.344500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8666 2.1429 -0.1550 2.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6672 -98.9827 -93.2709 13.6864 -2.8472 4.4679

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