GENERAL INFO

Title: 000294673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186085
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: -940.791080903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2568 3.2548 0.9001 3.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6091 -146.0508 -123.1518 -8.0754 5.0936 -3.7346

JOB |

Energies

Energy Value Units
SCF Done: -940.791054381 Eh
Zero-point correction 0.363648 Eh
Thermal correction to Energy 0.386049 Eh
Thermal correction to Enthalpy 0.386993 Eh
Thermal correction to Gibbs Free Energy 0.309826 Eh
Sum of electronic and zero-point Energies -940.427406 Eh
Sum of electronic and thermal Energies -940.405005 Eh
Sum of electronic and thermal Enthalpies -940.404061 Eh
Sum of electronic and thermal Free Energies -940.481229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7720 3.1153 1.0793 3.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6349 -137.9444 -124.3780 -18.2342 1.4049 -4.3227

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