GENERAL INFO

Title: 000086105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 37 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: -723.707506603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6352 0.5352 0.0328 0.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5895 -119.5513 -117.6305 2.8284 1.1337 -1.0453

JOB |

Energies

Energy Value Units
SCF Done: -723.707296754 Eh
Zero-point correction 0.507895 Eh
Thermal correction to Energy 0.531936 Eh
Thermal correction to Enthalpy 0.532880 Eh
Thermal correction to Gibbs Free Energy 0.451810 Eh
Sum of electronic and zero-point Energies -723.199402 Eh
Sum of electronic and thermal Energies -723.175361 Eh
Sum of electronic and thermal Enthalpies -723.174417 Eh
Sum of electronic and thermal Free Energies -723.255487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6359 0.5361 0.0247 0.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5926 -119.7605 -117.4317 -2.9420 0.8289 0.8161

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