GENERAL INFO

Title: 000279695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O
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: -613.854920330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1192 -0.4478 -0.3925 0.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7103 -88.5501 -81.0831 -1.5646 -8.2208 -1.4175

JOB |

Energies

Energy Value Units
SCF Done: -613.854926595 Eh
Zero-point correction 0.271984 Eh
Thermal correction to Energy 0.287632 Eh
Thermal correction to Enthalpy 0.288576 Eh
Thermal correction to Gibbs Free Energy 0.228361 Eh
Sum of electronic and zero-point Energies -613.582943 Eh
Sum of electronic and thermal Energies -613.567295 Eh
Sum of electronic and thermal Enthalpies -613.566351 Eh
Sum of electronic and thermal Free Energies -613.626566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 -0.5705 -0.2068 0.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0196 -87.8483 -86.3919 4.8606 0.4789 -1.5691

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