GENERAL INFO

Title: 000019482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -563.153551302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1799 -0.3297 0.7752 0.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0175 -88.0234 -87.7769 -0.5575 1.6150 2.0071

JOB |

Energies

Energy Value Units
SCF Done: -563.153781751 Eh
Zero-point correction 0.337830 Eh
Thermal correction to Energy 0.350807 Eh
Thermal correction to Enthalpy 0.351751 Eh
Thermal correction to Gibbs Free Energy 0.298893 Eh
Sum of electronic and zero-point Energies -562.815952 Eh
Sum of electronic and thermal Energies -562.802975 Eh
Sum of electronic and thermal Enthalpies -562.802031 Eh
Sum of electronic and thermal Free Energies -562.854888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1866 0.2776 0.7936 0.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0118 -87.7749 -88.0376 -0.4559 -1.6127 -2.0172

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