GENERAL INFO

Title: 000024256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16778
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: -446.496894229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2533 1.3387 -0.1418 1.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7675 -68.1473 -68.3876 0.1406 0.9060 2.0710

JOB |

Energies

Energy Value Units
SCF Done: -446.496872893 Eh
Zero-point correction 0.266060 Eh
Thermal correction to Energy 0.280690 Eh
Thermal correction to Enthalpy 0.281634 Eh
Thermal correction to Gibbs Free Energy 0.223461 Eh
Sum of electronic and zero-point Energies -446.230813 Eh
Sum of electronic and thermal Energies -446.216183 Eh
Sum of electronic and thermal Enthalpies -446.215239 Eh
Sum of electronic and thermal Free Energies -446.273412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3190 1.3216 -0.1693 1.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6458 -68.2431 -68.4973 -0.2271 0.8468 2.1468

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