GENERAL INFO

Title: 000147113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 1 O 8
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: -1309.26531884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7293 7.4844 -0.5267 8.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1623 -143.1173 -152.8974 -3.7942 -2.7948 3.9886

JOB |

Energies

Energy Value Units
SCF Done: -1309.26532918 Eh
Zero-point correction 0.254142 Eh
Thermal correction to Energy 0.276099 Eh
Thermal correction to Enthalpy 0.277043 Eh
Thermal correction to Gibbs Free Energy 0.203251 Eh
Sum of electronic and zero-point Energies -1309.011187 Eh
Sum of electronic and thermal Energies -1308.989230 Eh
Sum of electronic and thermal Enthalpies -1308.988286 Eh
Sum of electronic and thermal Free Energies -1309.062078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8237 7.4453 -0.3810 8.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7111 -142.7118 -152.6052 -3.2376 -3.6466 3.7107

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