GENERAL INFO

Title: 000241545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO3
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: -940.761526580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5380 -3.2825 -0.1312 3.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2076 -130.9835 -120.5426 18.7164 1.5209 -0.2682

JOB |

Energies

Energy Value Units
SCF Done: -940.761539890 Eh
Zero-point correction 0.367826 Eh
Thermal correction to Energy 0.388894 Eh
Thermal correction to Enthalpy 0.389838 Eh
Thermal correction to Gibbs Free Energy 0.317455 Eh
Sum of electronic and zero-point Energies -940.393714 Eh
Sum of electronic and thermal Energies -940.372646 Eh
Sum of electronic and thermal Enthalpies -940.371702 Eh
Sum of electronic and thermal Free Energies -940.444085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4366 3.3311 0.0269 3.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9593 -132.0137 -120.5319 18.2718 -0.6580 -0.3610

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