GENERAL INFO

Title: 000114532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94099
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: -656.488961631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0147 -2.4743 0.0020 2.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5576 -98.6717 -105.0682 0.0446 -1.4747 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -656.488959267 Eh
Zero-point correction 0.353420 Eh
Thermal correction to Energy 0.371838 Eh
Thermal correction to Enthalpy 0.372782 Eh
Thermal correction to Gibbs Free Energy 0.307052 Eh
Sum of electronic and zero-point Energies -656.135540 Eh
Sum of electronic and thermal Energies -656.117121 Eh
Sum of electronic and thermal Enthalpies -656.116177 Eh
Sum of electronic and thermal Free Energies -656.181908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -2.4743 0.0010 2.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5234 -99.2777 -105.1019 -0.0060 -1.2712 0.0049

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