GENERAL INFO

Title: 000271868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2O
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: -616.309580553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7423 0.1670 3.3903 4.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8575 -86.8877 -82.9818 -1.9608 -12.6633 6.3044

JOB |

Energies

Energy Value Units
SCF Done: -616.309610675 Eh
Zero-point correction 0.320011 Eh
Thermal correction to Energy 0.336353 Eh
Thermal correction to Enthalpy 0.337297 Eh
Thermal correction to Gibbs Free Energy 0.276223 Eh
Sum of electronic and zero-point Energies -615.989599 Eh
Sum of electronic and thermal Energies -615.973258 Eh
Sum of electronic and thermal Enthalpies -615.972314 Eh
Sum of electronic and thermal Free Energies -616.033388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7233 -0.0637 3.4089 4.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7937 -86.0733 -83.9720 -1.3464 12.1576 -7.6644

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