GENERAL INFO

Title: 000133367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68394
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: -406.110297367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4193 -0.8604 -0.2053 1.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4826 -59.5823 -62.0718 -4.6920 -2.8637 -0.3954

JOB |

Energies

Energy Value Units
SCF Done: -406.110273418 Eh
Zero-point correction 0.222727 Eh
Thermal correction to Energy 0.232380 Eh
Thermal correction to Enthalpy 0.233324 Eh
Thermal correction to Gibbs Free Energy 0.187653 Eh
Sum of electronic and zero-point Energies -405.887547 Eh
Sum of electronic and thermal Energies -405.877894 Eh
Sum of electronic and thermal Enthalpies -405.876950 Eh
Sum of electronic and thermal Free Energies -405.922620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3992 0.8626 -0.3077 1.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2370 -59.7925 -62.0151 -4.4368 3.3943 0.0388

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