GENERAL INFO

Title: 000233351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138806
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: -656.658408299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8786 -1.0572 0.9488 2.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0006 -94.1833 -96.2648 -9.5976 -4.1598 -0.5171

JOB |

Energies

Energy Value Units
SCF Done: -656.658383028 Eh
Zero-point correction 0.367960 Eh
Thermal correction to Energy 0.386219 Eh
Thermal correction to Enthalpy 0.387163 Eh
Thermal correction to Gibbs Free Energy 0.322076 Eh
Sum of electronic and zero-point Energies -656.290423 Eh
Sum of electronic and thermal Energies -656.272164 Eh
Sum of electronic and thermal Enthalpies -656.271220 Eh
Sum of electronic and thermal Free Energies -656.336307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8350 0.6337 1.3334 2.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8373 -94.8643 -95.6989 -10.4875 -0.1417 0.7375

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