GENERAL INFO

Title: 000089119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55999
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: -291.965645363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0686 0.8176 -0.4238 0.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8646 -49.0762 -44.7421 0.3666 0.1654 0.7041

JOB |

Energies

Energy Value Units
SCF Done: -291.965662363 Eh
Zero-point correction 0.201645 Eh
Thermal correction to Energy 0.211475 Eh
Thermal correction to Enthalpy 0.212419 Eh
Thermal correction to Gibbs Free Energy 0.167026 Eh
Sum of electronic and zero-point Energies -291.764018 Eh
Sum of electronic and thermal Energies -291.754187 Eh
Sum of electronic and thermal Enthalpies -291.753243 Eh
Sum of electronic and thermal Free Energies -291.798637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0954 0.7932 0.4633 0.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8525 -49.0825 -44.8390 -0.2851 0.1504 -0.9598

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