GENERAL INFO

Title: 000198727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119213
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: -649.055880215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9518 -0.7589 -3.8347 7.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4969 -81.6424 -75.9228 -1.7178 -1.6870 2.8625

JOB |

Energies

Energy Value Units
SCF Done: -649.055872664 Eh
Zero-point correction 0.177794 Eh
Thermal correction to Energy 0.188408 Eh
Thermal correction to Enthalpy 0.189352 Eh
Thermal correction to Gibbs Free Energy 0.141691 Eh
Sum of electronic and zero-point Energies -648.878078 Eh
Sum of electronic and thermal Energies -648.867465 Eh
Sum of electronic and thermal Enthalpies -648.866521 Eh
Sum of electronic and thermal Free Energies -648.914182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0029 -0.6945 3.7669 7.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1688 -81.4852 -76.1895 1.8392 -1.8735 -2.9380

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