GENERAL INFO

Title: 000101889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82398
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: -446.581445807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0711 0.0209 -0.6923 0.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5755 -68.4669 -70.8975 0.0062 -1.1778 -0.8192

JOB |

Energies

Energy Value Units
SCF Done: -446.581492722 Eh
Zero-point correction 0.274341 Eh
Thermal correction to Energy 0.284827 Eh
Thermal correction to Enthalpy 0.285771 Eh
Thermal correction to Gibbs Free Energy 0.239278 Eh
Sum of electronic and zero-point Energies -446.307152 Eh
Sum of electronic and thermal Energies -446.296666 Eh
Sum of electronic and thermal Enthalpies -446.295721 Eh
Sum of electronic and thermal Free Energies -446.342214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0668 0.0263 0.6925 0.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5603 -68.4572 -70.9454 -0.0205 -1.1711 0.7742

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