GENERAL INFO

Title: 000189780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 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: -1439.85746203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0354 -3.8773 -1.0765 4.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1359 -176.0244 -160.9390 29.8620 -17.8214 -7.4541

JOB |

Energies

Energy Value Units
SCF Done: -1439.85746794 Eh
Zero-point correction 0.273150 Eh
Thermal correction to Energy 0.297829 Eh
Thermal correction to Enthalpy 0.298773 Eh
Thermal correction to Gibbs Free Energy 0.217846 Eh
Sum of electronic and zero-point Energies -1439.584318 Eh
Sum of electronic and thermal Energies -1439.559639 Eh
Sum of electronic and thermal Enthalpies -1439.558695 Eh
Sum of electronic and thermal Free Energies -1439.639622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1097 3.7572 -1.4374 4.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7583 -178.5609 -164.7413 29.2143 14.0826 6.9110

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