GENERAL INFO

Title: 000042603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -368.077409087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4416 -0.0016 -0.2623 1.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7621 -55.2444 -55.6638 0.0072 2.3548 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -368.077404478 Eh
Zero-point correction 0.220157 Eh
Thermal correction to Energy 0.227809 Eh
Thermal correction to Enthalpy 0.228753 Eh
Thermal correction to Gibbs Free Energy 0.188740 Eh
Sum of electronic and zero-point Energies -367.857248 Eh
Sum of electronic and thermal Energies -367.849596 Eh
Sum of electronic and thermal Enthalpies -367.848652 Eh
Sum of electronic and thermal Free Energies -367.888664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4333 0.0002 0.3034 1.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6754 -55.2444 -55.7974 0.0009 2.5168 -0.0004

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