GENERAL INFO

Title: 000147512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -967.662169744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7423 0.1595 1.0344 3.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7356 -97.5722 -117.9602 -4.7612 -2.7820 -6.7432

JOB |

Energies

Energy Value Units
SCF Done: -967.662169735 Eh
Zero-point correction 0.195525 Eh
Thermal correction to Energy 0.212167 Eh
Thermal correction to Enthalpy 0.213111 Eh
Thermal correction to Gibbs Free Energy 0.148745 Eh
Sum of electronic and zero-point Energies -967.466645 Eh
Sum of electronic and thermal Energies -967.450003 Eh
Sum of electronic and thermal Enthalpies -967.449059 Eh
Sum of electronic and thermal Free Energies -967.513425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7262 -0.2976 -1.0632 3.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0228 -97.5158 -118.8843 4.0812 -2.8415 5.3250

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