GENERAL INFO

Title: 000087999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56790
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: -649.005394013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5346 2.3319 1.3434 8.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3654 -60.9107 -77.2493 2.5576 -2.0013 -2.5613

JOB |

Energies

Energy Value Units
SCF Done: -649.005390423 Eh
Zero-point correction 0.173970 Eh
Thermal correction to Energy 0.187017 Eh
Thermal correction to Enthalpy 0.187962 Eh
Thermal correction to Gibbs Free Energy 0.134590 Eh
Sum of electronic and zero-point Energies -648.831420 Eh
Sum of electronic and thermal Energies -648.818373 Eh
Sum of electronic and thermal Enthalpies -648.817429 Eh
Sum of electronic and thermal Free Energies -648.870800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5184 -2.3913 1.3296 8.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3313 -60.6920 -77.5344 2.8902 1.6456 2.0694

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