GENERAL INFO

Title: 000108168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 1 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: -1119.74617628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4085 4.7225 -0.2571 7.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7226 -122.7820 -136.8578 10.2069 -2.5135 1.8349

JOB |

Energies

Energy Value Units
SCF Done: -1119.74617913 Eh
Zero-point correction 0.219521 Eh
Thermal correction to Energy 0.237359 Eh
Thermal correction to Enthalpy 0.238303 Eh
Thermal correction to Gibbs Free Energy 0.173536 Eh
Sum of electronic and zero-point Energies -1119.526658 Eh
Sum of electronic and thermal Energies -1119.508820 Eh
Sum of electronic and thermal Enthalpies -1119.507876 Eh
Sum of electronic and thermal Free Energies -1119.572643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8738 4.1373 -0.0180 7.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4930 -120.4901 -136.5759 10.5321 -3.2933 0.6097

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