GENERAL INFO

Title: 000006913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3260
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: -404.967517519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9916 -0.0005 -0.0588 1.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6982 -54.9562 -65.7911 -0.0001 0.0523 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -404.967517487 Eh
Zero-point correction 0.196198 Eh
Thermal correction to Energy 0.207462 Eh
Thermal correction to Enthalpy 0.208407 Eh
Thermal correction to Gibbs Free Energy 0.159816 Eh
Sum of electronic and zero-point Energies -404.771319 Eh
Sum of electronic and thermal Energies -404.760055 Eh
Sum of electronic and thermal Enthalpies -404.759111 Eh
Sum of electronic and thermal Free Energies -404.807701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9917 0.0003 0.0567 1.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8421 -54.9562 -65.7908 -0.0003 -0.0676 0.0000

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