GENERAL INFO

Title: 000080364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 2 O 2
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: -730.714772485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0803 5.1402 5.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0027 -102.0684 -101.0743 43.7385 0.6682 -0.0380

JOB |

Energies

Energy Value Units
SCF Done: -730.714770621 Eh
Zero-point correction 0.351293 Eh
Thermal correction to Energy 0.371391 Eh
Thermal correction to Enthalpy 0.372335 Eh
Thermal correction to Gibbs Free Energy 0.297875 Eh
Sum of electronic and zero-point Energies -730.363478 Eh
Sum of electronic and thermal Energies -730.343380 Eh
Sum of electronic and thermal Enthalpies -730.342436 Eh
Sum of electronic and thermal Free Energies -730.416896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -0.0138 -5.1408 5.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2298 -103.8425 -100.1917 -43.2780 0.1247 0.0033

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