GENERAL INFO

Title: 000085931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53920
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: -408.534276251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2609 -1.3146 -0.5756 1.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9999 -60.2999 -66.3645 -0.8068 0.1910 -0.4384

JOB |

Energies

Energy Value Units
SCF Done: -408.534298809 Eh
Zero-point correction 0.265408 Eh
Thermal correction to Energy 0.276886 Eh
Thermal correction to Enthalpy 0.277830 Eh
Thermal correction to Gibbs Free Energy 0.230176 Eh
Sum of electronic and zero-point Energies -408.268890 Eh
Sum of electronic and thermal Energies -408.257413 Eh
Sum of electronic and thermal Enthalpies -408.256469 Eh
Sum of electronic and thermal Free Energies -408.304123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2177 1.3061 -0.6114 1.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0391 -60.2344 -66.3826 -0.6789 -0.1479 0.2752

Report data Creative Commons License
This HTML file Creative Commons License