GENERAL INFO

Title: 000106460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84454
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: -406.099085301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6861 3.2913 -0.6409 4.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0401 -65.6763 -59.6753 15.2578 -1.8442 -0.0588

JOB |

Energies

Energy Value Units
SCF Done: -406.099056706 Eh
Zero-point correction 0.216858 Eh
Thermal correction to Energy 0.229329 Eh
Thermal correction to Enthalpy 0.230274 Eh
Thermal correction to Gibbs Free Energy 0.175749 Eh
Sum of electronic and zero-point Energies -405.882199 Eh
Sum of electronic and thermal Energies -405.869727 Eh
Sum of electronic and thermal Enthalpies -405.868783 Eh
Sum of electronic and thermal Free Energies -405.923307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2274 -3.5853 0.8013 4.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2577 -69.9995 -59.8718 -16.5103 2.7956 1.0229

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