GENERAL INFO

Title: 000239609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N
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: -368.069239280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7664 -3.9730 0.6123 4.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4398 -66.0293 -56.2225 -5.8608 0.9302 0.9166

JOB |

Energies

Energy Value Units
SCF Done: -368.069242147 Eh
Zero-point correction 0.212106 Eh
Thermal correction to Energy 0.223711 Eh
Thermal correction to Enthalpy 0.224655 Eh
Thermal correction to Gibbs Free Energy 0.174181 Eh
Sum of electronic and zero-point Energies -367.857136 Eh
Sum of electronic and thermal Energies -367.845532 Eh
Sum of electronic and thermal Enthalpies -367.844587 Eh
Sum of electronic and thermal Free Energies -367.895062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6505 -3.9954 0.6013 4.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1994 -67.0430 -56.2140 -5.9131 0.9301 0.9555

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