GENERAL INFO

Title: 000095677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -685.920071801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6069 -0.8554 -0.5248 1.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7594 -76.3601 -86.4177 -4.5506 4.7452 -1.0977

JOB |

Energies

Energy Value Units
SCF Done: -685.920118931 Eh
Zero-point correction 0.158737 Eh
Thermal correction to Energy 0.171182 Eh
Thermal correction to Enthalpy 0.172127 Eh
Thermal correction to Gibbs Free Energy 0.118427 Eh
Sum of electronic and zero-point Energies -685.761382 Eh
Sum of electronic and thermal Energies -685.748937 Eh
Sum of electronic and thermal Enthalpies -685.747992 Eh
Sum of electronic and thermal Free Energies -685.801691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5806 0.6161 0.8433 1.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1926 -79.1679 -84.7484 4.5727 -0.8248 4.1558

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