GENERAL INFO

Title: 000216094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29NO
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: -679.906912264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7367 -0.3753 -0.5412 2.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9449 -101.6311 -98.0721 -2.5761 -2.6697 1.5076

JOB |

Energies

Energy Value Units
SCF Done: -679.906899698 Eh
Zero-point correction 0.408265 Eh
Thermal correction to Energy 0.427657 Eh
Thermal correction to Enthalpy 0.428602 Eh
Thermal correction to Gibbs Free Energy 0.359737 Eh
Sum of electronic and zero-point Energies -679.498635 Eh
Sum of electronic and thermal Energies -679.479242 Eh
Sum of electronic and thermal Enthalpies -679.478298 Eh
Sum of electronic and thermal Free Energies -679.547163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7887 -0.0481 -0.3789 2.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2230 -101.9820 -97.1910 -0.5964 -1.2385 0.6985

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