GENERAL INFO

Title: 000233350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138797
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: -656.667816634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5171 1.5070 -0.8428 1.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0291 -96.4878 -98.2693 7.5313 -7.8784 1.6051

JOB |

Energies

Energy Value Units
SCF Done: -656.667831056 Eh
Zero-point correction 0.369363 Eh
Thermal correction to Energy 0.387694 Eh
Thermal correction to Enthalpy 0.388638 Eh
Thermal correction to Gibbs Free Energy 0.321721 Eh
Sum of electronic and zero-point Energies -656.298468 Eh
Sum of electronic and thermal Energies -656.280137 Eh
Sum of electronic and thermal Enthalpies -656.279193 Eh
Sum of electronic and thermal Free Energies -656.346110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5385 1.4910 0.8579 1.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8208 -96.5362 -98.3583 -7.2331 -7.8789 -1.6903

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