GENERAL INFO

Title: 000081407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -728.230434938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1861 2.8365 0.6827 2.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3754 -95.6032 -97.8613 -6.6204 0.4583 3.7391

JOB |

Energies

Energy Value Units
SCF Done: -728.230430443 Eh
Zero-point correction 0.305356 Eh
Thermal correction to Energy 0.323325 Eh
Thermal correction to Enthalpy 0.324269 Eh
Thermal correction to Gibbs Free Energy 0.255172 Eh
Sum of electronic and zero-point Energies -727.925075 Eh
Sum of electronic and thermal Energies -727.907106 Eh
Sum of electronic and thermal Enthalpies -727.906162 Eh
Sum of electronic and thermal Free Energies -727.975259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2505 2.8424 0.6367 2.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7997 -95.3990 -98.0165 -7.6515 0.4841 3.5873

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