GENERAL INFO

Title: 000011914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 3
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: -534.658515950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6713 0.6258 2.3558 2.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4198 -67.7861 -56.8572 -2.3645 5.4242 -3.0431

JOB |

Energies

Energy Value Units
SCF Done: -534.658507007 Eh
Zero-point correction 0.143669 Eh
Thermal correction to Energy 0.153534 Eh
Thermal correction to Enthalpy 0.154479 Eh
Thermal correction to Gibbs Free Energy 0.107197 Eh
Sum of electronic and zero-point Energies -534.514838 Eh
Sum of electronic and thermal Energies -534.504973 Eh
Sum of electronic and thermal Enthalpies -534.504028 Eh
Sum of electronic and thermal Free Energies -534.551310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4380 2.4056 0.6437 2.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6244 -58.1557 -68.3147 -5.8061 1.8163 -2.0792

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