GENERAL INFO

Title: 000103787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83479
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: -446.577894210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2636 -0.0423 -0.7834 1.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9178 -69.3114 -70.9283 -2.2868 -1.0848 -1.7605

JOB |

Energies

Energy Value Units
SCF Done: -446.577878028 Eh
Zero-point correction 0.272175 Eh
Thermal correction to Energy 0.283300 Eh
Thermal correction to Enthalpy 0.284244 Eh
Thermal correction to Gibbs Free Energy 0.237327 Eh
Sum of electronic and zero-point Energies -446.305703 Eh
Sum of electronic and thermal Energies -446.294578 Eh
Sum of electronic and thermal Enthalpies -446.293634 Eh
Sum of electronic and thermal Free Energies -446.340551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2567 0.0402 -0.7942 1.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9491 -69.3265 -70.8298 -2.3480 1.0117 1.8321

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