GENERAL INFO

Title: 000231455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140065
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: -368.072600701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1316 0.6168 1.0982 1.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7440 -56.4527 -58.5589 -0.1441 -0.9159 -2.0531

JOB |

Energies

Energy Value Units
SCF Done: -368.072570270 Eh
Zero-point correction 0.217153 Eh
Thermal correction to Energy 0.225783 Eh
Thermal correction to Enthalpy 0.226727 Eh
Thermal correction to Gibbs Free Energy 0.183888 Eh
Sum of electronic and zero-point Energies -367.855418 Eh
Sum of electronic and thermal Energies -367.846787 Eh
Sum of electronic and thermal Enthalpies -367.845843 Eh
Sum of electronic and thermal Free Energies -367.888682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1276 0.5807 1.1182 1.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7584 -56.3219 -58.7893 -0.1093 -0.9403 -2.0235

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