GENERAL INFO

Title: 000106698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86415
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: -404.917624213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5013 0.0844 -0.4321 4.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4010 -57.6883 -60.4101 -3.4574 0.3950 0.9198

JOB |

Energies

Energy Value Units
SCF Done: -404.917590155 Eh
Zero-point correction 0.196674 Eh
Thermal correction to Energy 0.207154 Eh
Thermal correction to Enthalpy 0.208099 Eh
Thermal correction to Gibbs Free Energy 0.161194 Eh
Sum of electronic and zero-point Energies -404.720916 Eh
Sum of electronic and thermal Energies -404.710436 Eh
Sum of electronic and thermal Enthalpies -404.709492 Eh
Sum of electronic and thermal Free Energies -404.756396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4756 0.3630 0.5407 4.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7730 -58.2066 -60.5081 4.8543 1.0228 -1.0559

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