GENERAL INFO

Title: 000193241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1045.28163175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.3527 3.6757 2.7263 19.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
0.0409 -110.7633 -105.0082 15.6338 -11.8344 -1.3485

JOB |

Energies

Energy Value Units
SCF Done: -1045.28162496 Eh
Zero-point correction 0.240306 Eh
Thermal correction to Energy 0.259794 Eh
Thermal correction to Enthalpy 0.260738 Eh
Thermal correction to Gibbs Free Energy 0.189817 Eh
Sum of electronic and zero-point Energies -1045.041319 Eh
Sum of electronic and thermal Energies -1045.021831 Eh
Sum of electronic and thermal Enthalpies -1045.020887 Eh
Sum of electronic and thermal Free Energies -1045.091808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.4212 -0.9597 4.3197 19.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.5215 -106.5411 -108.3986 22.0065 0.3777 3.2220

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