GENERAL INFO

Title: 000251094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO6
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: -1200.70031363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4020 1.3920 -0.2253 3.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8826 -148.3966 -139.5217 21.4695 20.8556 9.4372

JOB |

Energies

Energy Value Units
SCF Done: -1200.70026463 Eh
Zero-point correction 0.316651 Eh
Thermal correction to Energy 0.340975 Eh
Thermal correction to Enthalpy 0.341919 Eh
Thermal correction to Gibbs Free Energy 0.259484 Eh
Sum of electronic and zero-point Energies -1200.383613 Eh
Sum of electronic and thermal Energies -1200.359290 Eh
Sum of electronic and thermal Enthalpies -1200.358346 Eh
Sum of electronic and thermal Free Energies -1200.440781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4500 -0.6265 -1.1257 3.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1846 -131.4425 -155.1471 30.1508 5.1246 -0.5735

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