GENERAL INFO

Title: 000258374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19N
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: -484.638678850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4615 -0.9699 0.2836 1.7769

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7699 -71.3748 -77.9463 6.1650 -3.7829 1.7329

JOB |

Energies

Energy Value Units
SCF Done: -484.638723225 Eh
Zero-point correction 0.276224 Eh
Thermal correction to Energy 0.290103 Eh
Thermal correction to Enthalpy 0.291047 Eh
Thermal correction to Gibbs Free Energy 0.233445 Eh
Sum of electronic and zero-point Energies -484.362500 Eh
Sum of electronic and thermal Energies -484.348620 Eh
Sum of electronic and thermal Enthalpies -484.347676 Eh
Sum of electronic and thermal Free Energies -484.405278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4747 -0.4612 -0.8769 1.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9301 -73.0338 -76.4794 -1.6209 -7.1288 3.2208

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