GENERAL INFO

Title: 000262607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O2
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: -688.990856482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3985 2.8155 1.7467 5.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0447 -89.0437 -92.9841 12.4705 16.5479 0.9517

JOB |

Energies

Energy Value Units
SCF Done: -688.990850962 Eh
Zero-point correction 0.277662 Eh
Thermal correction to Energy 0.294383 Eh
Thermal correction to Enthalpy 0.295327 Eh
Thermal correction to Gibbs Free Energy 0.230521 Eh
Sum of electronic and zero-point Energies -688.713189 Eh
Sum of electronic and thermal Energies -688.696468 Eh
Sum of electronic and thermal Enthalpies -688.695524 Eh
Sum of electronic and thermal Free Energies -688.760330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6566 2.7057 1.1491 5.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2144 -86.5997 -92.3023 13.5283 14.4621 1.7350

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