GENERAL INFO

Title: 000294274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H33NO2
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: -871.633476716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4216 2.8734 0.6424 2.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6488 -131.5492 -123.2808 6.0689 2.6945 -0.2437

JOB |

Energies

Energy Value Units
SCF Done: -871.633494172 Eh
Zero-point correction 0.475339 Eh
Thermal correction to Energy 0.499616 Eh
Thermal correction to Enthalpy 0.500560 Eh
Thermal correction to Gibbs Free Energy 0.417059 Eh
Sum of electronic and zero-point Energies -871.158155 Eh
Sum of electronic and thermal Energies -871.133878 Eh
Sum of electronic and thermal Enthalpies -871.132934 Eh
Sum of electronic and thermal Free Energies -871.216435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4183 2.8912 -0.5595 2.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7609 -131.6607 -123.2533 -6.5783 2.5769 -0.0234

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