GENERAL INFO

Title: 000268223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8O4
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: -723.911198547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8268 -3.6486 2.7242 4.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0538 -87.8510 -88.7123 -1.6886 -6.3895 2.1504

JOB |

Energies

Energy Value Units
SCF Done: -723.911184537 Eh
Zero-point correction 0.163327 Eh
Thermal correction to Energy 0.175340 Eh
Thermal correction to Enthalpy 0.176285 Eh
Thermal correction to Gibbs Free Energy 0.123408 Eh
Sum of electronic and zero-point Energies -723.747858 Eh
Sum of electronic and thermal Energies -723.735844 Eh
Sum of electronic and thermal Enthalpies -723.734900 Eh
Sum of electronic and thermal Free Energies -723.787777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1335 -3.7253 -2.3753 4.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9029 -88.9666 -87.6167 6.3806 -1.3593 -1.3864

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