GENERAL INFO

Title: 000007121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3063
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: -649.033143591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2838 -1.1835 0.6659 2.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3685 -74.6062 -77.6613 -8.1207 3.9660 5.0514

JOB |

Energies

Energy Value Units
SCF Done: -649.033139038 Eh
Zero-point correction 0.174466 Eh
Thermal correction to Energy 0.187486 Eh
Thermal correction to Enthalpy 0.188430 Eh
Thermal correction to Gibbs Free Energy 0.134724 Eh
Sum of electronic and zero-point Energies -648.858673 Eh
Sum of electronic and thermal Energies -648.845653 Eh
Sum of electronic and thermal Enthalpies -648.844709 Eh
Sum of electronic and thermal Free Energies -648.898415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2327 -1.3486 -0.5065 2.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7368 -76.5488 -76.3938 8.0459 2.8407 -5.3141

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