GENERAL INFO

Title: 000018034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -687.095644555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2225 -0.4801 0.0463 0.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6785 -107.5112 -82.0405 -4.3210 1.0614 1.4144

JOB |

Energies

Energy Value Units
SCF Done: -687.095616895 Eh
Zero-point correction 0.179533 Eh
Thermal correction to Energy 0.192695 Eh
Thermal correction to Enthalpy 0.193640 Eh
Thermal correction to Gibbs Free Energy 0.139608 Eh
Sum of electronic and zero-point Energies -686.916084 Eh
Sum of electronic and thermal Energies -686.902921 Eh
Sum of electronic and thermal Enthalpies -686.901977 Eh
Sum of electronic and thermal Free Energies -686.956009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0389 0.5297 0.0246 0.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2759 -104.8340 -82.0015 11.4691 0.0180 0.0005

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