GENERAL INFO

Title: 000069151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 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: -404.944750052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2297 1.1473 -0.4876 3.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9830 -56.2871 -62.7943 -4.3638 1.8776 -2.3182

JOB |

Energies

Energy Value Units
SCF Done: -404.944733524 Eh
Zero-point correction 0.197809 Eh
Thermal correction to Energy 0.208076 Eh
Thermal correction to Enthalpy 0.209020 Eh
Thermal correction to Gibbs Free Energy 0.161931 Eh
Sum of electronic and zero-point Energies -404.746925 Eh
Sum of electronic and thermal Energies -404.736658 Eh
Sum of electronic and thermal Enthalpies -404.735714 Eh
Sum of electronic and thermal Free Energies -404.782803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1828 1.2681 0.4970 3.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5719 -56.7403 -62.7103 4.9121 2.0967 2.3465

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