GENERAL INFO

Title: 000008102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5552
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: -291.968334401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0258 -1.0235 0.0044 1.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9204 -46.0109 -44.1613 -5.6133 0.0271 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -291.968335387 Eh
Zero-point correction 0.202582 Eh
Thermal correction to Energy 0.212513 Eh
Thermal correction to Enthalpy 0.213457 Eh
Thermal correction to Gibbs Free Energy 0.167563 Eh
Sum of electronic and zero-point Energies -291.765754 Eh
Sum of electronic and thermal Energies -291.755822 Eh
Sum of electronic and thermal Enthalpies -291.754878 Eh
Sum of electronic and thermal Free Energies -291.800772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0147 -1.0345 -0.0016 1.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8433 -46.1851 -44.1612 5.7664 0.0085 -0.0011

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