GENERAL INFO

Title: 000279662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175255
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: -656.666861168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1952 -2.2240 -2.2283 3.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5567 -102.3995 -96.4541 0.8778 2.1399 -6.7057

JOB |

Energies

Energy Value Units
SCF Done: -656.666824621 Eh
Zero-point correction 0.365104 Eh
Thermal correction to Energy 0.385044 Eh
Thermal correction to Enthalpy 0.385988 Eh
Thermal correction to Gibbs Free Energy 0.314485 Eh
Sum of electronic and zero-point Energies -656.301721 Eh
Sum of electronic and thermal Energies -656.281781 Eh
Sum of electronic and thermal Enthalpies -656.280837 Eh
Sum of electronic and thermal Free Energies -656.352340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1033 -2.2780 2.1797 3.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5605 -102.4519 -96.4780 -2.2728 2.3589 6.5115

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