GENERAL INFO

Title: 000242211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H33NO3
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: -946.765579414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5077 -2.6690 -1.8688 3.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2355 -135.9287 -130.9142 6.0550 8.9263 1.3739

JOB |

Energies

Energy Value Units
SCF Done: -946.765586966 Eh
Zero-point correction 0.474804 Eh
Thermal correction to Energy 0.501952 Eh
Thermal correction to Enthalpy 0.502896 Eh
Thermal correction to Gibbs Free Energy 0.412705 Eh
Sum of electronic and zero-point Energies -946.290783 Eh
Sum of electronic and thermal Energies -946.263635 Eh
Sum of electronic and thermal Enthalpies -946.262691 Eh
Sum of electronic and thermal Free Energies -946.352882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2436 2.6987 1.8793 3.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7387 -136.4308 -132.1737 -5.7891 -8.9580 0.3385

Report data Creative Commons License
This HTML file Creative Commons License