GENERAL INFO

Title: 000192582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 3 O 1
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: -670.330574472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2532 -1.9715 2.2969 3.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8900 -106.5477 -88.5953 -5.8862 3.9296 -8.2559

JOB |

Energies

Energy Value Units
SCF Done: -670.330559748 Eh
Zero-point correction 0.311445 Eh
Thermal correction to Energy 0.328922 Eh
Thermal correction to Enthalpy 0.329867 Eh
Thermal correction to Gibbs Free Energy 0.263915 Eh
Sum of electronic and zero-point Energies -670.019115 Eh
Sum of electronic and thermal Energies -670.001637 Eh
Sum of electronic and thermal Enthalpies -670.000693 Eh
Sum of electronic and thermal Free Energies -670.066645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2136 -2.1152 2.1697 3.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7075 -106.0733 -89.7466 -6.0822 3.9648 -9.0119

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