GENERAL INFO

Title: 000095699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60751
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: -728.263392171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0043 1.8294 1.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6094 -107.9928 -95.9368 14.0053 0.0317 -0.0259

JOB |

Energies

Energy Value Units
SCF Done: -728.263395766 Eh
Zero-point correction 0.305535 Eh
Thermal correction to Energy 0.322369 Eh
Thermal correction to Enthalpy 0.323313 Eh
Thermal correction to Gibbs Free Energy 0.262057 Eh
Sum of electronic and zero-point Energies -727.957861 Eh
Sum of electronic and thermal Energies -727.941027 Eh
Sum of electronic and thermal Enthalpies -727.940083 Eh
Sum of electronic and thermal Free Energies -728.001339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0001 1.8294 1.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3629 -108.2386 -96.3420 13.5990 0.0031 -0.0006

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