GENERAL INFO

Title: 000210805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N
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: -599.990680891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7038 0.1657 -0.7947 1.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4338 -86.2831 -97.4365 0.6960 2.1113 0.1912

JOB |

Energies

Energy Value Units
SCF Done: -599.990609220 Eh
Zero-point correction 0.315992 Eh
Thermal correction to Energy 0.331200 Eh
Thermal correction to Enthalpy 0.332144 Eh
Thermal correction to Gibbs Free Energy 0.274638 Eh
Sum of electronic and zero-point Energies -599.674617 Eh
Sum of electronic and thermal Energies -599.659410 Eh
Sum of electronic and thermal Enthalpies -599.658465 Eh
Sum of electronic and thermal Free Energies -599.715972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7029 0.1979 0.7879 1.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5167 -86.3871 -97.5216 -0.8446 1.8619 -0.0425

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