GENERAL INFO

Title: 000138285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72255
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: -728.266821748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0166 0.1498 -5.6056 5.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4878 -98.6575 -104.6308 29.0483 0.6650 0.0520

JOB |

Energies

Energy Value Units
SCF Done: -728.266840481 Eh
Zero-point correction 0.304342 Eh
Thermal correction to Energy 0.323952 Eh
Thermal correction to Enthalpy 0.324896 Eh
Thermal correction to Gibbs Free Energy 0.249605 Eh
Sum of electronic and zero-point Energies -727.962499 Eh
Sum of electronic and thermal Energies -727.942888 Eh
Sum of electronic and thermal Enthalpies -727.941944 Eh
Sum of electronic and thermal Free Energies -728.017236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0346 -5.6026 -0.2338 5.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0862 -103.6808 -99.0574 1.2594 -29.2792 -0.0648

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