GENERAL INFO

Title: 000104241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -446.548997124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3870 0.4128 -0.9670 1.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0733 -68.6758 -72.2878 -1.2074 4.2674 1.1904

JOB |

Energies

Energy Value Units
SCF Done: -446.548962175 Eh
Zero-point correction 0.272371 Eh
Thermal correction to Energy 0.284017 Eh
Thermal correction to Enthalpy 0.284962 Eh
Thermal correction to Gibbs Free Energy 0.236338 Eh
Sum of electronic and zero-point Energies -446.276592 Eh
Sum of electronic and thermal Energies -446.264945 Eh
Sum of electronic and thermal Enthalpies -446.264001 Eh
Sum of electronic and thermal Free Energies -446.312625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4285 0.3596 -0.9707 1.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7502 -68.5687 -72.7157 -0.9221 4.0303 1.0521

Report data Creative Commons License
This HTML file Creative Commons License