GENERAL INFO

Title: 000189906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 6
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1242.32995764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9069 -0.7313 -0.1761 1.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5904 -148.2122 -153.9485 30.3024 0.8310 2.3671

JOB |

Energies

Energy Value Units
SCF Done: -1242.32997897 Eh
Zero-point correction 0.388745 Eh
Thermal correction to Energy 0.414679 Eh
Thermal correction to Enthalpy 0.415623 Eh
Thermal correction to Gibbs Free Energy 0.331217 Eh
Sum of electronic and zero-point Energies -1241.941234 Eh
Sum of electronic and thermal Energies -1241.915300 Eh
Sum of electronic and thermal Enthalpies -1241.914356 Eh
Sum of electronic and thermal Free Energies -1241.998762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8799 0.7770 0.1027 1.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3597 -150.5582 -154.2847 -30.8929 1.1812 2.9731

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