GENERAL INFO

Title: 000185667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -443.013687156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1695 2.9989 -0.0906 3.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7598 -68.4576 -67.5743 -1.4239 0.1986 -0.0421

JOB |

Energies

Energy Value Units
SCF Done: -443.013648148 Eh
Zero-point correction 0.205694 Eh
Thermal correction to Energy 0.215306 Eh
Thermal correction to Enthalpy 0.216250 Eh
Thermal correction to Gibbs Free Energy 0.171118 Eh
Sum of electronic and zero-point Energies -442.807954 Eh
Sum of electronic and thermal Energies -442.798342 Eh
Sum of electronic and thermal Enthalpies -442.797398 Eh
Sum of electronic and thermal Free Energies -442.842530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0164 3.0041 0.0722 3.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6183 -69.0507 -67.5751 0.9920 0.1717 0.0344

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