GENERAL INFO

Title: 000110543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88975
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: -649.034408283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6921 -3.1929 -1.2720 3.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8037 -75.4447 -80.5118 2.5205 5.2429 1.1065

JOB |

Energies

Energy Value Units
SCF Done: -649.034377070 Eh
Zero-point correction 0.173310 Eh
Thermal correction to Energy 0.186579 Eh
Thermal correction to Enthalpy 0.187523 Eh
Thermal correction to Gibbs Free Energy 0.132550 Eh
Sum of electronic and zero-point Energies -648.861067 Eh
Sum of electronic and thermal Energies -648.847798 Eh
Sum of electronic and thermal Enthalpies -648.846854 Eh
Sum of electronic and thermal Free Energies -648.901827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1109 3.0652 -0.9060 3.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3513 -74.8996 -80.5068 4.9908 -4.7502 -1.2876

Report data Creative Commons License
This HTML file Creative Commons License