GENERAL INFO

Title: 000007727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -369.278172285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7074 0.9583 -0.5617 1.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9814 -61.0025 -56.1477 -3.4273 0.8829 1.5452

JOB |

Energies

Energy Value Units
SCF Done: -369.278168838 Eh
Zero-point correction 0.238239 Eh
Thermal correction to Energy 0.248401 Eh
Thermal correction to Enthalpy 0.249346 Eh
Thermal correction to Gibbs Free Energy 0.203490 Eh
Sum of electronic and zero-point Energies -369.039930 Eh
Sum of electronic and thermal Energies -369.029767 Eh
Sum of electronic and thermal Enthalpies -369.028823 Eh
Sum of electronic and thermal Free Energies -369.074679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7039 -0.9495 -0.5808 1.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9841 -61.0273 -56.2235 -3.4473 -0.9645 -1.6739

Report data Creative Commons License
This HTML file Creative Commons License