GENERAL INFO

Title: 000211803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2O2
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: -730.618192334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0885 -2.2444 0.2596 3.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2309 -97.1015 -100.7069 -7.8030 -2.6298 0.6792

JOB |

Energies

Energy Value Units
SCF Done: -730.618178496 Eh
Zero-point correction 0.350391 Eh
Thermal correction to Energy 0.369177 Eh
Thermal correction to Enthalpy 0.370121 Eh
Thermal correction to Gibbs Free Energy 0.301520 Eh
Sum of electronic and zero-point Energies -730.267788 Eh
Sum of electronic and thermal Energies -730.249002 Eh
Sum of electronic and thermal Enthalpies -730.248057 Eh
Sum of electronic and thermal Free Energies -730.316658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0344 2.2891 0.4392 3.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9401 -98.4047 -100.2223 7.4627 5.1581 1.2408

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