GENERAL INFO

Title: 000099622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 5
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: -724.185127807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0318 0.9495 1.0614 1.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7369 -71.3493 -82.7592 9.1973 3.6113 -2.3495

JOB |

Energies

Energy Value Units
SCF Done: -724.185149064 Eh
Zero-point correction 0.177991 Eh
Thermal correction to Energy 0.192522 Eh
Thermal correction to Enthalpy 0.193466 Eh
Thermal correction to Gibbs Free Energy 0.136142 Eh
Sum of electronic and zero-point Energies -724.007159 Eh
Sum of electronic and thermal Energies -723.992627 Eh
Sum of electronic and thermal Enthalpies -723.991683 Eh
Sum of electronic and thermal Free Energies -724.049007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0041 1.0262 1.0154 1.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4550 -70.1554 -83.1184 9.3447 3.2237 -2.6368

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