GENERAL INFO

Title: 000150598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 9
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: -1427.30738886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5092 -0.6951 -0.0992 2.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3563 -166.9921 -155.7891 -5.4990 -4.3822 -16.4932

JOB |

Energies

Energy Value Units
SCF Done: -1427.30738892 Eh
Zero-point correction 0.349952 Eh
Thermal correction to Energy 0.379260 Eh
Thermal correction to Enthalpy 0.380204 Eh
Thermal correction to Gibbs Free Energy 0.286633 Eh
Sum of electronic and zero-point Energies -1426.957437 Eh
Sum of electronic and thermal Energies -1426.928129 Eh
Sum of electronic and thermal Enthalpies -1426.927185 Eh
Sum of electronic and thermal Free Energies -1427.020756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6031 0.0671 -0.0890 2.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0545 -158.4526 -160.2496 -9.2768 9.4933 15.3114

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