GENERAL INFO

Title: 000224417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO2
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: -753.891164858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3616 0.2267 -1.3660 1.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2221 -98.3812 -111.0879 -1.0771 5.5718 1.6721

JOB |

Energies

Energy Value Units
SCF Done: -753.891181202 Eh
Zero-point correction 0.391608 Eh
Thermal correction to Energy 0.411434 Eh
Thermal correction to Enthalpy 0.412378 Eh
Thermal correction to Gibbs Free Energy 0.340237 Eh
Sum of electronic and zero-point Energies -753.499574 Eh
Sum of electronic and thermal Energies -753.479748 Eh
Sum of electronic and thermal Enthalpies -753.478803 Eh
Sum of electronic and thermal Free Energies -753.550944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4071 0.2149 -1.3211 1.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3962 -98.4898 -110.5682 -0.1707 5.4241 1.9525

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