GENERAL INFO

Title: 000219608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15N
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: -291.966794102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3461 0.9172 0.8646 1.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6199 -46.4556 -48.0680 3.0750 1.9663 -2.0863

JOB |

Energies

Energy Value Units
SCF Done: -291.966790002 Eh
Zero-point correction 0.202284 Eh
Thermal correction to Energy 0.212148 Eh
Thermal correction to Enthalpy 0.213092 Eh
Thermal correction to Gibbs Free Energy 0.167547 Eh
Sum of electronic and zero-point Energies -291.764506 Eh
Sum of electronic and thermal Energies -291.754642 Eh
Sum of electronic and thermal Enthalpies -291.753698 Eh
Sum of electronic and thermal Free Energies -291.799243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3681 0.9307 0.8408 1.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5198 -46.6349 -48.0190 3.0165 1.7882 -2.1873

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