GENERAL INFO

Title: 000037568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -658.835620779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1323 -0.0986 -0.2558 0.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6513 -97.7371 -103.4462 6.9676 -7.7207 0.0576

JOB |

Energies

Energy Value Units
SCF Done: -658.835581179 Eh
Zero-point correction 0.393469 Eh
Thermal correction to Energy 0.414887 Eh
Thermal correction to Enthalpy 0.415831 Eh
Thermal correction to Gibbs Free Energy 0.338066 Eh
Sum of electronic and zero-point Energies -658.442112 Eh
Sum of electronic and thermal Energies -658.420694 Eh
Sum of electronic and thermal Enthalpies -658.419750 Eh
Sum of electronic and thermal Free Energies -658.497515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1332 0.1146 0.2486 0.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9003 -97.6263 -103.3190 -6.6878 8.3096 -0.4051

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