GENERAL INFO

Title: 000115709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1
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: -600.001761277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5979 -0.8930 0.2642 1.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4913 -88.0012 -93.2276 0.2107 -0.8616 0.2113

JOB |

Energies

Energy Value Units
SCF Done: -600.001734814 Eh
Zero-point correction 0.315413 Eh
Thermal correction to Energy 0.330318 Eh
Thermal correction to Enthalpy 0.331262 Eh
Thermal correction to Gibbs Free Energy 0.274488 Eh
Sum of electronic and zero-point Energies -599.686322 Eh
Sum of electronic and thermal Energies -599.671417 Eh
Sum of electronic and thermal Enthalpies -599.670473 Eh
Sum of electronic and thermal Free Energies -599.727246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4936 -0.9498 0.2800 1.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5512 -88.0868 -93.2620 0.0091 -0.8653 0.2752

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