GENERAL INFO

Title: 000011869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6864
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: -404.931255419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4604 0.1287 0.3808 1.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8830 -55.9518 -64.6445 1.2574 0.4680 -1.4804

JOB |

Energies

Energy Value Units
SCF Done: -404.931270950 Eh
Zero-point correction 0.197431 Eh
Thermal correction to Energy 0.207590 Eh
Thermal correction to Enthalpy 0.208534 Eh
Thermal correction to Gibbs Free Energy 0.162680 Eh
Sum of electronic and zero-point Energies -404.733840 Eh
Sum of electronic and thermal Energies -404.723681 Eh
Sum of electronic and thermal Enthalpies -404.722737 Eh
Sum of electronic and thermal Free Energies -404.768591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4599 -0.0037 0.4041 1.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1807 -55.8672 -64.8184 1.2389 -0.6531 0.5045

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