GENERAL INFO

Title: 000105721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 O 5
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: -723.006454166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0245 -3.6977 -1.2352 4.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0440 -82.5739 -84.3056 14.2988 6.5012 0.6758

JOB |

Energies

Energy Value Units
SCF Done: -723.006468025 Eh
Zero-point correction 0.155902 Eh
Thermal correction to Energy 0.168941 Eh
Thermal correction to Enthalpy 0.169885 Eh
Thermal correction to Gibbs Free Energy 0.115421 Eh
Sum of electronic and zero-point Energies -722.850566 Eh
Sum of electronic and thermal Energies -722.837527 Eh
Sum of electronic and thermal Enthalpies -722.836583 Eh
Sum of electronic and thermal Free Energies -722.891047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7447 -3.8595 -1.1655 4.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7734 -84.2583 -84.9230 13.0943 5.5540 -0.5445

Report data Creative Commons License
This HTML file Creative Commons License