GENERAL INFO

Title: 000193701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 4
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: -649.036983606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6974 -5.0329 4.5826 7.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2976 -85.2422 -75.5402 6.6727 7.5233 -3.7333

JOB |

Energies

Energy Value Units
SCF Done: -649.036958925 Eh
Zero-point correction 0.175662 Eh
Thermal correction to Energy 0.187515 Eh
Thermal correction to Enthalpy 0.188459 Eh
Thermal correction to Gibbs Free Energy 0.137264 Eh
Sum of electronic and zero-point Energies -648.861297 Eh
Sum of electronic and thermal Energies -648.849444 Eh
Sum of electronic and thermal Enthalpies -648.848500 Eh
Sum of electronic and thermal Free Energies -648.899695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4131 4.5168 5.1782 7.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5347 -77.7774 -74.1149 3.6287 -7.1687 -3.7803

Report data Creative Commons License
This HTML file Creative Commons License