GENERAL INFO

Title: 000214054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28NO3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -943.568434775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7097 3.3919 0.1082 13.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
0.3386 -119.0344 -108.4347 -5.0897 0.2893 -1.5554

JOB |

Energies

Energy Value Units
SCF Done: -943.568446229 Eh
Zero-point correction 0.426995 Eh
Thermal correction to Energy 0.450055 Eh
Thermal correction to Enthalpy 0.450999 Eh
Thermal correction to Gibbs Free Energy 0.374385 Eh
Sum of electronic and zero-point Energies -943.141451 Eh
Sum of electronic and thermal Energies -943.118391 Eh
Sum of electronic and thermal Enthalpies -943.117447 Eh
Sum of electronic and thermal Free Energies -943.194062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0198 -0.9789 2.0411 10.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2533 -106.3676 -119.5753 13.0872 6.5204 0.6647

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