GENERAL INFO

Title: 000138459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72102
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: -404.941442311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2911 -0.0255 -0.9750 3.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9517 -54.3462 -64.0308 0.0683 1.3086 -0.1392

JOB |

Energies

Energy Value Units
SCF Done: -404.941440763 Eh
Zero-point correction 0.197964 Eh
Thermal correction to Energy 0.207273 Eh
Thermal correction to Enthalpy 0.208217 Eh
Thermal correction to Gibbs Free Energy 0.162768 Eh
Sum of electronic and zero-point Energies -404.743477 Eh
Sum of electronic and thermal Energies -404.734168 Eh
Sum of electronic and thermal Enthalpies -404.733224 Eh
Sum of electronic and thermal Free Energies -404.778673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2855 -0.0298 0.9935 3.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3277 -54.3466 -64.0287 -0.0972 1.5350 0.1466

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