GENERAL INFO

Title: 000058170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35514
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: -406.051302992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0796 0.2778 0.5914 0.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3221 -58.3391 -64.0561 0.6856 -0.8396 -0.4229

JOB |

Energies

Energy Value Units
SCF Done: -406.051341496 Eh
Zero-point correction 0.220960 Eh
Thermal correction to Energy 0.230710 Eh
Thermal correction to Enthalpy 0.231655 Eh
Thermal correction to Gibbs Free Energy 0.185470 Eh
Sum of electronic and zero-point Energies -405.830382 Eh
Sum of electronic and thermal Energies -405.820631 Eh
Sum of electronic and thermal Enthalpies -405.819687 Eh
Sum of electronic and thermal Free Energies -405.865871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0969 -0.3339 0.5594 0.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3282 -58.4376 -63.9796 0.5513 0.8155 0.9965

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