GENERAL INFO

Title: 000229759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135404
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: -650.021523505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4995 0.7219 -1.0859 6.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0239 -83.9011 -80.1687 10.4390 1.4326 -1.6564

JOB |

Energies

Energy Value Units
SCF Done: -650.021544582 Eh
Zero-point correction 0.184714 Eh
Thermal correction to Energy 0.196518 Eh
Thermal correction to Enthalpy 0.197462 Eh
Thermal correction to Gibbs Free Energy 0.144980 Eh
Sum of electronic and zero-point Energies -649.836831 Eh
Sum of electronic and thermal Energies -649.825026 Eh
Sum of electronic and thermal Enthalpies -649.824082 Eh
Sum of electronic and thermal Free Energies -649.876565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3982 -1.0567 1.3751 6.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4831 -82.9979 -80.9124 -9.3656 -3.4720 -1.8383

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