GENERAL INFO

Title: 000238554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145407
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: -538.686156592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9861 0.5934 0.2866 2.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9486 -76.4746 -81.4886 -0.0795 0.5624 -1.0120

JOB |

Energies

Energy Value Units
SCF Done: -538.686123942 Eh
Zero-point correction 0.266651 Eh
Thermal correction to Energy 0.282081 Eh
Thermal correction to Enthalpy 0.283025 Eh
Thermal correction to Gibbs Free Energy 0.224178 Eh
Sum of electronic and zero-point Energies -538.419473 Eh
Sum of electronic and thermal Energies -538.404043 Eh
Sum of electronic and thermal Enthalpies -538.403099 Eh
Sum of electronic and thermal Free Energies -538.461946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9919 -0.4553 -0.4530 2.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2845 -76.3017 -81.5113 0.5321 -1.2555 -0.5955

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