GENERAL INFO

Title: 000231574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2
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: -658.846094721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1192 -0.0009 0.0054 0.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9641 -99.9085 -103.1482 1.0546 1.1045 -2.0559

JOB |

Energies

Energy Value Units
SCF Done: -658.846157990 Eh
Zero-point correction 0.401742 Eh
Thermal correction to Energy 0.419381 Eh
Thermal correction to Enthalpy 0.420325 Eh
Thermal correction to Gibbs Free Energy 0.356013 Eh
Sum of electronic and zero-point Energies -658.444416 Eh
Sum of electronic and thermal Energies -658.426777 Eh
Sum of electronic and thermal Enthalpies -658.425833 Eh
Sum of electronic and thermal Free Energies -658.490145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1191 -0.0050 -0.0048 0.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0449 -99.8186 -103.1542 -1.0872 1.1998 1.9970

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