GENERAL INFO

Title: 000027310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18600
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -655.895539283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8300 -0.6319 0.1296 14.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
26.9269 -73.2566 -81.9258 -5.4147 4.5003 2.5588

JOB |

Energies

Energy Value Units
SCF Done: -655.895516865 Eh
Zero-point correction 0.360608 Eh
Thermal correction to Energy 0.377216 Eh
Thermal correction to Enthalpy 0.378160 Eh
Thermal correction to Gibbs Free Energy 0.315295 Eh
Sum of electronic and zero-point Energies -655.534909 Eh
Sum of electronic and thermal Energies -655.518301 Eh
Sum of electronic and thermal Enthalpies -655.517356 Eh
Sum of electronic and thermal Free Energies -655.580222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3940 -0.6192 0.5246 12.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
20.4511 -72.7447 -82.8420 -3.2988 2.4781 0.8564

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