GENERAL INFO

Title: 000085582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -657.679296387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4602 1.4057 3.5005 3.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3155 -97.2765 -99.6962 -3.8274 -18.0197 -3.3402

JOB |

Energies

Energy Value Units
SCF Done: -657.679312943 Eh
Zero-point correction 0.376439 Eh
Thermal correction to Energy 0.395494 Eh
Thermal correction to Enthalpy 0.396438 Eh
Thermal correction to Gibbs Free Energy 0.324789 Eh
Sum of electronic and zero-point Energies -657.302874 Eh
Sum of electronic and thermal Energies -657.283819 Eh
Sum of electronic and thermal Enthalpies -657.282875 Eh
Sum of electronic and thermal Free Energies -657.354524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4593 -1.2288 3.5666 3.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5995 -97.1046 -99.9693 -3.3497 18.9272 3.5683

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