GENERAL INFO

Title: 000013056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -564.719264653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4895 0.3881 0.1871 9.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8181 -79.8987 -79.8801 -1.4160 -0.3284 0.1416

JOB |

Energies

Energy Value Units
SCF Done: -564.719242188 Eh
Zero-point correction 0.372810 Eh
Thermal correction to Energy 0.387255 Eh
Thermal correction to Enthalpy 0.388199 Eh
Thermal correction to Gibbs Free Energy 0.333617 Eh
Sum of electronic and zero-point Energies -564.346432 Eh
Sum of electronic and thermal Energies -564.331987 Eh
Sum of electronic and thermal Enthalpies -564.331043 Eh
Sum of electronic and thermal Free Energies -564.385625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3076 -0.3533 -0.1498 9.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5292 -79.9135 -79.8746 1.3075 0.1265 0.1313

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