GENERAL INFO

Title: 000221567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25N
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: -564.234249155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2470 -0.9626 0.3469 1.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1432 -86.9901 -91.6682 -3.1003 0.0704 3.0732

JOB |

Energies

Energy Value Units
SCF Done: -564.234212688 Eh
Zero-point correction 0.347750 Eh
Thermal correction to Energy 0.366423 Eh
Thermal correction to Enthalpy 0.367367 Eh
Thermal correction to Gibbs Free Energy 0.299997 Eh
Sum of electronic and zero-point Energies -563.886462 Eh
Sum of electronic and thermal Energies -563.867790 Eh
Sum of electronic and thermal Enthalpies -563.866846 Eh
Sum of electronic and thermal Free Energies -563.934215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2964 -0.7043 0.7248 1.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9006 -85.4901 -93.5796 -2.8239 1.0933 0.2577

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