GENERAL INFO

Title: 000215825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H29NO3
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: -906.323718740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9780 0.7406 -3.1057 3.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6351 -123.4632 -124.5533 8.3471 -4.3892 -4.2606

JOB |

Energies

Energy Value Units
SCF Done: -906.323681476 Eh
Zero-point correction 0.430027 Eh
Thermal correction to Energy 0.452346 Eh
Thermal correction to Enthalpy 0.453290 Eh
Thermal correction to Gibbs Free Energy 0.375850 Eh
Sum of electronic and zero-point Energies -905.893654 Eh
Sum of electronic and thermal Energies -905.871335 Eh
Sum of electronic and thermal Enthalpies -905.870391 Eh
Sum of electronic and thermal Free Energies -905.947831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9839 1.0096 3.0269 3.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5483 -122.6848 -125.5820 -8.7822 -3.8138 3.9821

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