GENERAL INFO

Title: 000177722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -661.240960055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0068 -1.9221 1.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8765 -105.2685 -103.9902 -2.9390 -0.0118 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -661.240964221 Eh
Zero-point correction 0.441006 Eh
Thermal correction to Energy 0.463166 Eh
Thermal correction to Enthalpy 0.464110 Eh
Thermal correction to Gibbs Free Energy 0.386809 Eh
Sum of electronic and zero-point Energies -660.799958 Eh
Sum of electronic and thermal Energies -660.777798 Eh
Sum of electronic and thermal Enthalpies -660.776854 Eh
Sum of electronic and thermal Free Energies -660.854155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0050 -1.9221 1.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8558 -105.2892 -103.9813 -2.9481 0.0099 0.0033

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