GENERAL INFO

Title: 000004485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 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: -1217.87055303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5257 -1.2764 4.7514 5.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1709 -131.7562 -135.3652 -11.1538 3.2679 -1.4183

JOB |

Energies

Energy Value Units
SCF Done: -1217.87051780 Eh
Zero-point correction 0.326839 Eh
Thermal correction to Energy 0.351890 Eh
Thermal correction to Enthalpy 0.352835 Eh
Thermal correction to Gibbs Free Energy 0.271287 Eh
Sum of electronic and zero-point Energies -1217.543679 Eh
Sum of electronic and thermal Energies -1217.518627 Eh
Sum of electronic and thermal Enthalpies -1217.517683 Eh
Sum of electronic and thermal Free Energies -1217.599231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4789 1.6337 3.9762 5.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5289 -139.5190 -135.7115 -14.8484 -0.7372 -1.1972

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