GENERAL INFO

Title: 000253249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O3
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: -650.043650586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2766 -4.0609 1.6454 4.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8040 -83.0433 -81.5622 -4.3339 -2.5821 5.8071

JOB |

Energies

Energy Value Units
SCF Done: -650.043675631 Eh
Zero-point correction 0.185238 Eh
Thermal correction to Energy 0.196826 Eh
Thermal correction to Enthalpy 0.197770 Eh
Thermal correction to Gibbs Free Energy 0.146612 Eh
Sum of electronic and zero-point Energies -649.858437 Eh
Sum of electronic and thermal Energies -649.846850 Eh
Sum of electronic and thermal Enthalpies -649.845906 Eh
Sum of electronic and thermal Free Energies -649.897064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4646 -3.9856 1.6725 4.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6692 -82.2858 -81.5977 -5.0482 -2.1037 5.9988

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