GENERAL INFO

Title: 000039486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 1 O 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: -678.692530177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5378 -1.8753 -3.1425 3.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9493 -104.8524 -102.9255 -9.5612 -18.2869 -3.2856

JOB |

Energies

Energy Value Units
SCF Done: -678.692511319 Eh
Zero-point correction 0.383625 Eh
Thermal correction to Energy 0.404287 Eh
Thermal correction to Enthalpy 0.405231 Eh
Thermal correction to Gibbs Free Energy 0.327687 Eh
Sum of electronic and zero-point Energies -678.308886 Eh
Sum of electronic and thermal Energies -678.288225 Eh
Sum of electronic and thermal Enthalpies -678.287281 Eh
Sum of electronic and thermal Free Energies -678.364824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4688 -3.4542 1.2367 3.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5866 -106.3152 -100.0384 19.8538 -8.3783 -1.0852

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