GENERAL INFO

Title: 000081746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 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: -566.716209902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0202 0.4462 0.9789 1.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7083 -93.6875 -90.9953 -2.4824 -7.0485 -2.1019

JOB |

Energies

Energy Value Units
SCF Done: -566.716191015 Eh
Zero-point correction 0.397493 Eh
Thermal correction to Energy 0.417072 Eh
Thermal correction to Enthalpy 0.418017 Eh
Thermal correction to Gibbs Free Energy 0.346869 Eh
Sum of electronic and zero-point Energies -566.318698 Eh
Sum of electronic and thermal Energies -566.299119 Eh
Sum of electronic and thermal Enthalpies -566.298174 Eh
Sum of electronic and thermal Free Energies -566.369322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0151 0.4109 -0.9944 1.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6407 -93.5578 -91.2179 2.2207 -7.1322 2.2413

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