GENERAL INFO

Title: 000070190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -291.951114797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.0093 -0.7370 0.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0751 -45.6765 -49.0778 0.0111 -0.3155 0.0446

JOB |

Energies

Energy Value Units
SCF Done: -291.951079412 Eh
Zero-point correction 0.200109 Eh
Thermal correction to Energy 0.209871 Eh
Thermal correction to Enthalpy 0.210815 Eh
Thermal correction to Gibbs Free Energy 0.166778 Eh
Sum of electronic and zero-point Energies -291.750970 Eh
Sum of electronic and thermal Energies -291.741209 Eh
Sum of electronic and thermal Enthalpies -291.740264 Eh
Sum of electronic and thermal Free Energies -291.784301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0310 0.0011 0.7365 0.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1062 -45.6764 -49.1217 -0.0003 0.4736 -0.0018

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