GENERAL INFO

Title: 000073307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44327
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: -649.016803832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9628 0.7864 -1.5373 6.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6493 -78.2247 -74.5933 -11.3014 1.1964 7.3629

JOB |

Energies

Energy Value Units
SCF Done: -649.016775883 Eh
Zero-point correction 0.173797 Eh
Thermal correction to Energy 0.186546 Eh
Thermal correction to Enthalpy 0.187490 Eh
Thermal correction to Gibbs Free Energy 0.133586 Eh
Sum of electronic and zero-point Energies -648.842979 Eh
Sum of electronic and thermal Energies -648.830230 Eh
Sum of electronic and thermal Enthalpies -648.829285 Eh
Sum of electronic and thermal Free Energies -648.883190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9883 -0.5180 -1.5528 6.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3962 -79.6643 -74.3904 -11.4477 -0.2296 -7.2562

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