GENERAL INFO

Title: 000112037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88240
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: -649.036257704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9302 1.3501 -0.0279 1.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1455 -70.2250 -77.6275 1.5814 -8.1054 -3.1822

JOB |

Energies

Energy Value Units
SCF Done: -649.036249983 Eh
Zero-point correction 0.174737 Eh
Thermal correction to Energy 0.187542 Eh
Thermal correction to Enthalpy 0.188486 Eh
Thermal correction to Gibbs Free Energy 0.134828 Eh
Sum of electronic and zero-point Energies -648.861513 Eh
Sum of electronic and thermal Energies -648.848708 Eh
Sum of electronic and thermal Enthalpies -648.847764 Eh
Sum of electronic and thermal Free Energies -648.901422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8062 -1.4246 -0.0952 1.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2310 -69.6824 -78.6277 -2.2252 7.8230 -1.5092

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