GENERAL INFO

Title: 000053153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 O 6
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: -1274.33352659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9003 -1.7994 0.5651 2.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5957 -160.4350 -152.9893 10.0091 -7.5533 0.3636

JOB |

Energies

Energy Value Units
SCF Done: -1274.33348600 Eh
Zero-point correction 0.365087 Eh
Thermal correction to Energy 0.391652 Eh
Thermal correction to Enthalpy 0.392596 Eh
Thermal correction to Gibbs Free Energy 0.306919 Eh
Sum of electronic and zero-point Energies -1273.968399 Eh
Sum of electronic and thermal Energies -1273.941834 Eh
Sum of electronic and thermal Enthalpies -1273.940890 Eh
Sum of electronic and thermal Free Energies -1274.026567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9519 1.8072 0.4423 2.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9222 -160.8070 -153.2472 9.5789 6.3998 -0.3134

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