GENERAL INFO

Title: 000154318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -762.123476358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2154 3.6258 -3.1487 5.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6706 -70.5331 -94.8302 9.7470 -4.2669 -3.2067

JOB |

Energies

Energy Value Units
SCF Done: -762.123468748 Eh
Zero-point correction 0.184174 Eh
Thermal correction to Energy 0.197856 Eh
Thermal correction to Enthalpy 0.198800 Eh
Thermal correction to Gibbs Free Energy 0.143456 Eh
Sum of electronic and zero-point Energies -761.939295 Eh
Sum of electronic and thermal Energies -761.925613 Eh
Sum of electronic and thermal Enthalpies -761.924669 Eh
Sum of electronic and thermal Free Energies -761.980013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2525 3.6939 -3.0287 5.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3014 -69.9241 -95.6377 9.1630 -3.2507 -1.3651

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