GENERAL INFO

Title: 000171427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107989
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: -678.758624664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3767 -4.2497 -0.7090 4.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8900 -107.8404 -100.4520 19.9666 5.6384 -1.5051

JOB |

Energies

Energy Value Units
SCF Done: -678.758542930 Eh
Zero-point correction 0.387118 Eh
Thermal correction to Energy 0.406759 Eh
Thermal correction to Enthalpy 0.407703 Eh
Thermal correction to Gibbs Free Energy 0.334794 Eh
Sum of electronic and zero-point Energies -678.371425 Eh
Sum of electronic and thermal Energies -678.351784 Eh
Sum of electronic and thermal Enthalpies -678.350840 Eh
Sum of electronic and thermal Free Energies -678.423748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3728 -4.2830 0.4727 4.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9934 -108.2604 -100.2217 21.4285 -0.0708 0.8059

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