GENERAL INFO

Title: 000141081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -656.443660514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 1.1789 1.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9658 -98.3996 -98.1569 0.4642 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -656.443654318 Eh
Zero-point correction 0.356885 Eh
Thermal correction to Energy 0.372857 Eh
Thermal correction to Enthalpy 0.373801 Eh
Thermal correction to Gibbs Free Energy 0.312750 Eh
Sum of electronic and zero-point Energies -656.086769 Eh
Sum of electronic and thermal Energies -656.070797 Eh
Sum of electronic and thermal Enthalpies -656.069853 Eh
Sum of electronic and thermal Free Energies -656.130904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -1.1790 1.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9751 -98.3908 -97.8722 -0.5527 0.0000 -0.0001

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