GENERAL INFO

Title: 000221403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132878
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: -691.416996793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8190 0.4523 0.9529 1.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3301 -90.3223 -95.8463 -1.2259 0.6155 -0.3532

JOB |

Energies

Energy Value Units
SCF Done: -691.417022803 Eh
Zero-point correction 0.324198 Eh
Thermal correction to Energy 0.341653 Eh
Thermal correction to Enthalpy 0.342598 Eh
Thermal correction to Gibbs Free Energy 0.278682 Eh
Sum of electronic and zero-point Energies -691.092825 Eh
Sum of electronic and thermal Energies -691.075369 Eh
Sum of electronic and thermal Enthalpies -691.074425 Eh
Sum of electronic and thermal Free Energies -691.138340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9153 0.0466 -0.9710 1.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1919 -91.4465 -96.0195 0.5269 -0.6694 -0.0021

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