GENERAL INFO

Title: 000176931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 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: -1387.75377248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2031 3.5005 -0.5897 8.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6884 -154.2128 -165.4923 22.5513 4.0078 4.6843

JOB |

Energies

Energy Value Units
SCF Done: -1387.75380593 Eh
Zero-point correction 0.309545 Eh
Thermal correction to Energy 0.334738 Eh
Thermal correction to Enthalpy 0.335682 Eh
Thermal correction to Gibbs Free Energy 0.254398 Eh
Sum of electronic and zero-point Energies -1387.444261 Eh
Sum of electronic and thermal Energies -1387.419068 Eh
Sum of electronic and thermal Enthalpies -1387.418124 Eh
Sum of electronic and thermal Free Energies -1387.499408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0861 3.8070 0.0632 8.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3433 -154.8695 -166.0187 -20.2313 -1.2422 -1.8398

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