GENERAL INFO

Title: 000166776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -686.157596973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2884 1.1003 -0.1359 2.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3420 -69.9820 -79.4257 5.1264 1.8053 -6.2719

JOB |

Energies

Energy Value Units
SCF Done: -686.157532859 Eh
Zero-point correction 0.176458 Eh
Thermal correction to Energy 0.187958 Eh
Thermal correction to Enthalpy 0.188902 Eh
Thermal correction to Gibbs Free Energy 0.137386 Eh
Sum of electronic and zero-point Energies -685.981074 Eh
Sum of electronic and thermal Energies -685.969575 Eh
Sum of electronic and thermal Enthalpies -685.968631 Eh
Sum of electronic and thermal Free Energies -686.020147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2669 -1.1507 0.0310 2.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1576 -69.0963 -80.6519 4.9524 -2.0788 5.4596

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