GENERAL INFO

Title: 000105431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86766
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: -404.946607602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2467 -2.9428 -0.2989 3.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4538 -63.4786 -63.0275 6.6764 -0.9332 -0.5329

JOB |

Energies

Energy Value Units
SCF Done: -404.946605553 Eh
Zero-point correction 0.197136 Eh
Thermal correction to Energy 0.207781 Eh
Thermal correction to Enthalpy 0.208725 Eh
Thermal correction to Gibbs Free Energy 0.159598 Eh
Sum of electronic and zero-point Energies -404.749470 Eh
Sum of electronic and thermal Energies -404.738824 Eh
Sum of electronic and thermal Enthalpies -404.737880 Eh
Sum of electronic and thermal Free Energies -404.787008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2088 -2.9440 0.4178 3.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5246 -63.9888 -63.0846 -7.0223 -0.5335 0.4922

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