GENERAL INFO

Title: 000237699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2O2
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: -691.421351817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1666 -1.7157 -2.2508 2.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6781 -85.4797 -92.5680 5.1554 7.3047 1.8377

JOB |

Energies

Energy Value Units
SCF Done: -691.421256632 Eh
Zero-point correction 0.323954 Eh
Thermal correction to Energy 0.341281 Eh
Thermal correction to Enthalpy 0.342225 Eh
Thermal correction to Gibbs Free Energy 0.277173 Eh
Sum of electronic and zero-point Energies -691.097303 Eh
Sum of electronic and thermal Energies -691.079975 Eh
Sum of electronic and thermal Enthalpies -691.079031 Eh
Sum of electronic and thermal Free Energies -691.144084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0262 -1.8267 2.1680 2.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8069 -86.3055 -92.9937 -5.8874 7.2113 -0.7732

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