GENERAL INFO

Title: 000168716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103030
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: -728.253701254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0497 -2.6947 -0.8300 3.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6928 -108.8991 -89.0293 -0.7049 -3.4870 -2.1942

JOB |

Energies

Energy Value Units
SCF Done: -728.253711109 Eh
Zero-point correction 0.305867 Eh
Thermal correction to Energy 0.322915 Eh
Thermal correction to Enthalpy 0.323859 Eh
Thermal correction to Gibbs Free Energy 0.260687 Eh
Sum of electronic and zero-point Energies -727.947844 Eh
Sum of electronic and thermal Energies -727.930796 Eh
Sum of electronic and thermal Enthalpies -727.929852 Eh
Sum of electronic and thermal Free Energies -727.993025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7411 -2.9440 0.6737 3.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0067 -109.2269 -89.1580 -2.5821 -1.8009 -0.0271

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