GENERAL INFO

Title: 000203370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 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: -642.827570467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0463 0.6693 -0.3515 0.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4585 -103.0096 -102.3402 0.3264 0.2693 1.4774

JOB |

Energies

Energy Value Units
SCF Done: -642.827484195 Eh
Zero-point correction 0.414109 Eh
Thermal correction to Energy 0.431410 Eh
Thermal correction to Enthalpy 0.432354 Eh
Thermal correction to Gibbs Free Energy 0.368614 Eh
Sum of electronic and zero-point Energies -642.413376 Eh
Sum of electronic and thermal Energies -642.396075 Eh
Sum of electronic and thermal Enthalpies -642.395130 Eh
Sum of electronic and thermal Free Energies -642.458870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1409 -0.6549 -0.3527 0.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4411 -103.0182 -102.3259 -0.1483 -0.6770 -1.3480

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