GENERAL INFO

Title: 000009378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6103
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: -649.056143611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9090 3.8089 -0.6118 3.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3909 -70.8447 -78.6239 0.5578 0.4853 1.1672

JOB |

Energies

Energy Value Units
SCF Done: -649.056188573 Eh
Zero-point correction 0.175096 Eh
Thermal correction to Energy 0.187612 Eh
Thermal correction to Enthalpy 0.188556 Eh
Thermal correction to Gibbs Free Energy 0.134668 Eh
Sum of electronic and zero-point Energies -648.881093 Eh
Sum of electronic and thermal Energies -648.868576 Eh
Sum of electronic and thermal Enthalpies -648.867632 Eh
Sum of electronic and thermal Free Energies -648.921520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8190 3.8703 0.2405 3.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4813 -71.0625 -78.3263 -0.7303 0.4635 -1.6662

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