GENERAL INFO

Title: 000174201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -837.223376771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3308 1.9818 0.0958 4.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0098 -83.2086 -99.6091 -13.0648 1.5758 -0.7814

JOB |

Energies

Energy Value Units
SCF Done: -837.223358939 Eh
Zero-point correction 0.175881 Eh
Thermal correction to Energy 0.189490 Eh
Thermal correction to Enthalpy 0.190434 Eh
Thermal correction to Gibbs Free Energy 0.134044 Eh
Sum of electronic and zero-point Energies -837.047478 Eh
Sum of electronic and thermal Energies -837.033869 Eh
Sum of electronic and thermal Enthalpies -837.032925 Eh
Sum of electronic and thermal Free Energies -837.089315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1304 -2.3712 -0.0948 4.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6110 -85.3088 -99.7573 -13.4004 -0.7897 -0.4668

Report data Creative Commons License
This HTML file Creative Commons License