GENERAL INFO

Title: 000256500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N
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: -525.068294215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2671 -2.5941 0.6607 4.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2404 -89.5528 -81.3864 -10.0378 0.2055 0.1510

JOB |

Energies

Energy Value Units
SCF Done: -525.068194105 Eh
Zero-point correction 0.323325 Eh
Thermal correction to Energy 0.340346 Eh
Thermal correction to Enthalpy 0.341291 Eh
Thermal correction to Gibbs Free Energy 0.278329 Eh
Sum of electronic and zero-point Energies -524.744869 Eh
Sum of electronic and thermal Energies -524.727848 Eh
Sum of electronic and thermal Enthalpies -524.726903 Eh
Sum of electronic and thermal Free Energies -524.789866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3292 4.1760 -0.5455 4.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7173 -102.9787 -81.3436 1.6635 0.0270 -0.4322

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