GENERAL INFO

Title: 000005850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 N 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -698.792864320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 0.0123 -0.5763 0.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
87.1685 -87.1694 -90.3398 6.5884 0.1208 0.0410

JOB |

Energies

Energy Value Units
SCF Done: -698.792863289 Eh
Zero-point correction 0.459175 Eh
Thermal correction to Energy 0.478190 Eh
Thermal correction to Enthalpy 0.479134 Eh
Thermal correction to Gibbs Free Energy 0.410848 Eh
Sum of electronic and zero-point Energies -698.333688 Eh
Sum of electronic and thermal Energies -698.314674 Eh
Sum of electronic and thermal Enthalpies -698.313729 Eh
Sum of electronic and thermal Free Energies -698.382015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0008 0.4300 0.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
87.1576 -87.1579 -90.3557 -6.7328 -0.0033 -0.0054

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