GENERAL INFO

Title: 000016547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12346
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: -762.297401059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5435 -1.8850 -0.0889 4.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4778 -86.4036 -87.9782 15.4674 1.7763 -1.6622

JOB |

Energies

Energy Value Units
SCF Done: -762.297398971 Eh
Zero-point correction 0.181603 Eh
Thermal correction to Energy 0.195246 Eh
Thermal correction to Enthalpy 0.196190 Eh
Thermal correction to Gibbs Free Energy 0.141890 Eh
Sum of electronic and zero-point Energies -762.115796 Eh
Sum of electronic and thermal Energies -762.102153 Eh
Sum of electronic and thermal Enthalpies -762.101209 Eh
Sum of electronic and thermal Free Energies -762.155509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3513 2.2097 0.0176 4.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5304 -83.7126 -87.5013 -15.5050 0.0234 0.0131

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