GENERAL INFO

Title: 000072633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -839.542501842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0768 6.2891 0.0750 7.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8676 -110.3748 -97.6574 0.6733 -0.9459 -1.3594

JOB |

Energies

Energy Value Units
SCF Done: -839.542499470 Eh
Zero-point correction 0.216819 Eh
Thermal correction to Energy 0.233018 Eh
Thermal correction to Enthalpy 0.233962 Eh
Thermal correction to Gibbs Free Energy 0.173305 Eh
Sum of electronic and zero-point Energies -839.325680 Eh
Sum of electronic and thermal Energies -839.309482 Eh
Sum of electronic and thermal Enthalpies -839.308537 Eh
Sum of electronic and thermal Free Energies -839.369195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0168 -6.3263 0.1516 7.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4120 -110.8084 -97.6698 0.1867 1.0464 1.4814

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