GENERAL INFO

Title: 000023907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17930
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: -728.181347691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 0.0041 4.4054 4.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3416 -106.7282 -95.7620 27.6347 -0.0333 0.0197

JOB |

Energies

Energy Value Units
SCF Done: -728.181347191 Eh
Zero-point correction 0.303391 Eh
Thermal correction to Energy 0.320987 Eh
Thermal correction to Enthalpy 0.321931 Eh
Thermal correction to Gibbs Free Energy 0.254749 Eh
Sum of electronic and zero-point Energies -727.877956 Eh
Sum of electronic and thermal Energies -727.860360 Eh
Sum of electronic and thermal Enthalpies -727.859416 Eh
Sum of electronic and thermal Free Energies -727.926598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 0.0001 4.4054 4.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1422 -105.9275 -94.8155 28.1026 -0.0120 0.0028

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