GENERAL INFO

Title: 000084352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54910
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: -404.934431089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7941 0.8868 -0.0208 1.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6365 -59.1722 -61.5509 0.7612 -1.4229 -2.4087

JOB |

Energies

Energy Value Units
SCF Done: -404.934421063 Eh
Zero-point correction 0.198371 Eh
Thermal correction to Energy 0.208470 Eh
Thermal correction to Enthalpy 0.209414 Eh
Thermal correction to Gibbs Free Energy 0.161862 Eh
Sum of electronic and zero-point Energies -404.736050 Eh
Sum of electronic and thermal Energies -404.725951 Eh
Sum of electronic and thermal Enthalpies -404.725007 Eh
Sum of electronic and thermal Free Energies -404.772559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7391 -0.7749 -0.5205 1.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0711 -57.5996 -63.0808 -1.4092 0.6327 0.3215

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