GENERAL INFO

Title: 000211193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2O2
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: -809.150062458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3268 -3.2121 -1.4095 3.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1816 -110.5355 -114.4613 1.3415 9.3430 -3.0418

JOB |

Energies

Energy Value Units
SCF Done: -809.150013074 Eh
Zero-point correction 0.407444 Eh
Thermal correction to Energy 0.429058 Eh
Thermal correction to Enthalpy 0.430002 Eh
Thermal correction to Gibbs Free Energy 0.353951 Eh
Sum of electronic and zero-point Energies -808.742569 Eh
Sum of electronic and thermal Energies -808.720955 Eh
Sum of electronic and thermal Enthalpies -808.720011 Eh
Sum of electronic and thermal Free Energies -808.796062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4794 3.1483 -1.5061 3.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8997 -110.5628 -114.9966 -0.2948 -9.8545 2.4948

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