GENERAL INFO

Title: 000003225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2068
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: -686.157595859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2930 -1.0911 0.1295 2.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3810 -69.9193 -79.4515 5.0918 1.8295 -6.2590

JOB |

Energies

Energy Value Units
SCF Done: -686.157532996 Eh
Zero-point correction 0.176459 Eh
Thermal correction to Energy 0.187958 Eh
Thermal correction to Enthalpy 0.188903 Eh
Thermal correction to Gibbs Free Energy 0.137390 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 -685.968630 Eh
Sum of electronic and thermal Free Energies -686.020143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2666 -1.1511 0.0309 2.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1593 -69.0948 -80.6516 -4.9518 2.0807 5.4567

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