GENERAL INFO

Title: 000247907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2
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: -538.702229293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4613 -0.3743 0.1881 3.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6306 -74.2119 -81.4328 0.1705 4.0839 -3.3549

JOB |

Energies

Energy Value Units
SCF Done: -538.702232978 Eh
Zero-point correction 0.269690 Eh
Thermal correction to Energy 0.283850 Eh
Thermal correction to Enthalpy 0.284794 Eh
Thermal correction to Gibbs Free Energy 0.226426 Eh
Sum of electronic and zero-point Energies -538.432543 Eh
Sum of electronic and thermal Energies -538.418383 Eh
Sum of electronic and thermal Enthalpies -538.417439 Eh
Sum of electronic and thermal Free Energies -538.475807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4620 -0.3888 -0.1404 3.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1093 -73.8198 -81.8893 -0.0011 4.0536 2.8694

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