GENERAL INFO

Title: 000043930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -408.522241191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1810 0.8690 0.5613 1.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6737 -67.0502 -62.5505 -3.4865 -2.2659 -0.7407

JOB |

Energies

Energy Value Units
SCF Done: -408.522244578 Eh
Zero-point correction 0.266938 Eh
Thermal correction to Energy 0.278333 Eh
Thermal correction to Enthalpy 0.279277 Eh
Thermal correction to Gibbs Free Energy 0.229467 Eh
Sum of electronic and zero-point Energies -408.255306 Eh
Sum of electronic and thermal Energies -408.243912 Eh
Sum of electronic and thermal Enthalpies -408.242967 Eh
Sum of electronic and thermal Free Energies -408.292778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1813 0.8650 -0.5672 1.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6574 -67.1061 -62.5568 3.4286 -2.2561 0.7924

Report data Creative Commons License
This HTML file Creative Commons License