GENERAL INFO

Title: 000156674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95439
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: -649.003932829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7014 6.1327 0.2703 6.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1977 -78.7804 -74.7967 -3.1184 -3.7646 -1.2536

JOB |

Energies

Energy Value Units
SCF Done: -649.003961557 Eh
Zero-point correction 0.172061 Eh
Thermal correction to Energy 0.185979 Eh
Thermal correction to Enthalpy 0.186923 Eh
Thermal correction to Gibbs Free Energy 0.131273 Eh
Sum of electronic and zero-point Energies -648.831900 Eh
Sum of electronic and thermal Energies -648.817983 Eh
Sum of electronic and thermal Enthalpies -648.817038 Eh
Sum of electronic and thermal Free Energies -648.872689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8710 6.4132 0.5955 6.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1777 -81.2672 -75.0355 2.7433 -2.5108 -0.3935

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