GENERAL INFO

Title: 000138996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -406.091219286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2567 -0.6527 0.6904 1.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1298 -60.0851 -63.3364 0.5486 0.8949 -0.3357

JOB |

Energies

Energy Value Units
SCF Done: -406.091218817 Eh
Zero-point correction 0.221866 Eh
Thermal correction to Energy 0.231597 Eh
Thermal correction to Enthalpy 0.232541 Eh
Thermal correction to Gibbs Free Energy 0.186803 Eh
Sum of electronic and zero-point Energies -405.869353 Eh
Sum of electronic and thermal Energies -405.859622 Eh
Sum of electronic and thermal Enthalpies -405.858678 Eh
Sum of electronic and thermal Free Energies -405.904415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2547 -0.6506 0.6961 1.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0993 -60.1154 -63.3611 0.5698 0.8915 -0.3150

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