GENERAL INFO

Title: 000295086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO
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: -753.688702788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1846 -2.2547 -2.6021 3.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9687 -102.1950 -114.4790 -2.9559 3.8906 4.2174

JOB |

Energies

Energy Value Units
SCF Done: -753.688676765 Eh
Zero-point correction 0.374569 Eh
Thermal correction to Energy 0.394422 Eh
Thermal correction to Enthalpy 0.395366 Eh
Thermal correction to Gibbs Free Energy 0.322669 Eh
Sum of electronic and zero-point Energies -753.314107 Eh
Sum of electronic and thermal Energies -753.294255 Eh
Sum of electronic and thermal Enthalpies -753.293311 Eh
Sum of electronic and thermal Free Energies -753.366008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0731 -2.0611 2.7629 3.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1768 -102.8867 -113.3902 3.0088 4.4501 -5.0230

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