GENERAL INFO

Title: 000273907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170238
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: -940.791207513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7510 0.9024 2.6915 3.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4216 -118.3605 -121.6390 -13.6252 -1.7028 0.2878

JOB |

Energies

Energy Value Units
SCF Done: -940.791222828 Eh
Zero-point correction 0.370528 Eh
Thermal correction to Energy 0.389941 Eh
Thermal correction to Enthalpy 0.390885 Eh
Thermal correction to Gibbs Free Energy 0.321812 Eh
Sum of electronic and zero-point Energies -940.420694 Eh
Sum of electronic and thermal Energies -940.401282 Eh
Sum of electronic and thermal Enthalpies -940.400338 Eh
Sum of electronic and thermal Free Energies -940.469411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8065 2.0558 1.9056 3.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2636 -121.8077 -122.6870 -13.3767 4.1966 1.4862

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