GENERAL INFO

Title: 000290091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O4
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: -687.085750458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9272 0.8152 -3.3089 3.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9952 -77.6860 -89.5271 6.7468 -16.7896 1.9212

JOB |

Energies

Energy Value Units
SCF Done: -687.085756056 Eh
Zero-point correction 0.179422 Eh
Thermal correction to Energy 0.193041 Eh
Thermal correction to Enthalpy 0.193985 Eh
Thermal correction to Gibbs Free Energy 0.136132 Eh
Sum of electronic and zero-point Energies -686.906334 Eh
Sum of electronic and thermal Energies -686.892715 Eh
Sum of electronic and thermal Enthalpies -686.891771 Eh
Sum of electronic and thermal Free Energies -686.949624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0999 -1.7372 -2.8104 3.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0447 -78.0195 -86.0937 12.9785 13.8771 -3.6050

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