GENERAL INFO

Title: 000234357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N
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: -446.493373502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0725 -0.0056 0.7800 0.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4214 -68.9305 -71.8578 -0.3484 1.4635 -0.2135

JOB |

Energies

Energy Value Units
SCF Done: -446.493375883 Eh
Zero-point correction 0.265636 Eh
Thermal correction to Energy 0.280497 Eh
Thermal correction to Enthalpy 0.281441 Eh
Thermal correction to Gibbs Free Energy 0.221210 Eh
Sum of electronic and zero-point Energies -446.227740 Eh
Sum of electronic and thermal Energies -446.212879 Eh
Sum of electronic and thermal Enthalpies -446.211935 Eh
Sum of electronic and thermal Free Energies -446.272166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0217 -0.0350 0.7821 0.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6583 -68.9202 -71.6765 -0.3290 2.1338 -0.1562

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